![C50H60N5O10P Sitidin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ – [2-cyanoethyl N,N-bis (1-métilétil) fosforamidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C50H60N5O10P Sitidin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ – [2-cyanoethyl N,N-bis (1-métilétil) fosforamidit] (ACI) Gambar Unggul](https://cdn.globalso.com/nvchem/C50H60N5O10P-Cytidine.png)
C50H60N5O10P Sitidin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ – [2-cyanoethyl N,N-bis (1-métilétil) fosforamidit] (ACI)
Nomer pendaptaran CAS
163759-94-2
| Sipat fisik konci | Nilai | Kaayaan |
| Beurat Molekul | 922.01 | - |
| pKa (diprediksi) | 8,59±0,40 | Suhu Paling Asam: 25 °C |
SMILES Canonical
N#CCCOP(OC1C(OC(N2C=C(C(= NC2=O))NC(=O)C=3C=CC=CC3)C)C1OCCOC)COC(C=4C=CC=CC4)(C5=CC =C(OC)C=C5)C6=CC=C(OC)C=C 6)N(C(C)C)C(C)C
Isomerik SMILES
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OCCOC)[C@@ H](O1)N2C(=O)N=C(NC(=O)C3=CC=CC=C3)C(C)=C2)(C4=CC =C(OC)C=C4)(C5= CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI= 1S/C50H60N5O10P/c1-34(2)55(35(3)4)66(63-29-15-28-51)65-44-43(33-62-50(38-18-13- 10-14-19-38,39-20-24-41(59-7)25-21-39 )40-22-26-42(60-8)27-23-40)64-48(45( 44)61-31-30-58-6)54-32-36(5)46(53-49(54)57)52-47(56)37-16-11-9-12-17-37/ h9-14,16-27,32,34- 35,43-45,48H,15,29-31,33H2,1-8H3,(H,52,53,56,57)/t43-,44-, 45-,48-,66?/m1/s1
InChI Key
FLIGVMLIIDVDSN-GICDFOIUSA-N
26 Ngaran séjén pikeun Zat ieu
Sitidin,N-benzoil-5′-O- [bis(4-metoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)- 5-methyl-, 3′- [2-cyanoethyl bis(1-methylethyl) phosphoramidit] (9CI);12: PN: WO03084478 Kaca: 57 ngaku DNA;14: PN: US20030170636 kaca: 17 ngaku DNA;15: PN: U
S20030211606 KACA: 19 ngaku DNA;15: PN: US20030212017 kaca: 19 ngaku DNA;16: PN: US20040005569 Kaca: 22 ngaku DNA;17: PN: US20040006030 kaca: 23 ngaku DNA;17: PN: US20040014049 kaca: 20 ngaku DNA;18: PN: US20040014047 PAG E: 20 ngaku DNA;18: PN: US20040014048 kaca: 20 ngaku DNA;18: PN: US20040014050 kaca: 20 ngaku DNA;19: PN: U
S20030171313 Kaca: 9 ngaku DNA;19: PN: US20030198965 kaca: 20 ngaku DNA;19: PN: US20040005565 kaca: 17- 22 ngaku DNA;19: PN: US20040005570 kaca: 20 ngaku DNA;19: PN: US20040014051 kaca: 22 ngaku DNA;20: PN: US20040014699 PAG
E: 20 ngaku DNA;21: PN: US20040006029 kaca: 23 ngaku DNA;21: PN: WO03106645 kaca: 72 ngaku DNA;61: PN: US20030
166592 KACA: 15 ngaku DNA;7: PN: WO2005006958 Kaca: 62 ngaku DNA;84: PN: US20040171566 Kaca: 18 ngaku DNA;92:
PN: US20040005707 kaca: 20 ngaku DNA;9: PN: WO2005007825 kaca: 62 ngaku DNA;N4-bénzoil-2′-O-méthoxyethyl-5-O- dimethoxytrityl-5-methylcytidine-3′ -fosforamidit;N4-bénzoil-2′-O-méthoxyethyl-5′-O-dimethoxytrityl-5-methylcytidine-3′ - amida
Spéktra sadia
13 C NMR
Hétéro NMR
Pasipatan sadia
Biologis
Kimia
Lipinski
Struktur Patali
| Harta | Nilai | Kaayaan | Sumber |
| Faktor Biokonsentrasi | 171 | pH 1;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1250 | pH 2;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 47600 | pH 3;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 6,44 x 105 | pH 4;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 5;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 6;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 7;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 7,79 x 105 | pH 8;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,63 x 105 | pH 9;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 30800 | pH 10;Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Kaayaan | Sumber |
| Koc | 106 | pH 1;Suhu: 25 °C | (1) ACD |
| Koc | 773 | pH 2;Suhu: 25 °C | (1) ACD |
| Koc | 29500 | pH 3;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber |
| Koc | 3,99 x 105 | pH 4;Suhu: 25 °C | (1) ACD |
| Koc | 8,02 x 105 | pH 5;Suhu: 25 °C | (1) ACD |
| Koc | 8,70 x 105 | pH 6;Suhu: 25 °C | (1) ACD |
| Koc | 8.16 x 105 | pH 7;Suhu: 25 °C | (1) ACD |
| Koc | 4,83 x 105 | pH 8;Suhu: 25 °C | (1) ACD |
| Koc | 1,01 x 105 | pH 9;Suhu: 25 °C | (1) ACD |
| Koc | 19100 | pH 10;Suhu: 25 °C | (1) ACD |
| logD | 4.48 | pH 1;Suhu: 25 °C | (1) ACD |
| logD | 5.34 | pH 2;Suhu: 25 °C | (1) ACD |
| logD | 6.92 | pH 3;Suhu: 25 °C | (1) ACD |
| logD | 8.06 | pH 4;Suhu: 25 °C | (1) ACD |
| logD | 8.36 | pH 5;Suhu: 25 °C | (1) ACD |
| logD | 8.39 | pH 6;Suhu: 25 °C | (1) ACD |
| logD | 8.37 | pH 7;Suhu: 25 °C | (1) ACD |
| logD | 8.14 | pH 8;Suhu: 25 °C | (1) ACD |
| logD | 7.46 | pH 9;Suhu: 25 °C | (1) ACD |
| logD | 6.73 | pH 10;Suhu: 25 °C | (1) ACD |
| logP | 8.401±0.723 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 1,4 x 10-4 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,1 g/L | pH 1;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,16 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,1 x 10-3 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,0 x 10-4 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,5 x 10-4 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,4 x 10-4 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,5 x 10-4 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,5 x 10-4 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,2 x 10-3 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 6,3 x 10-3 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,5 x 10-4 g/L | Cai Unbuffered pH 6,97;Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 1,5 x 10-7 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,2 x 10-3 mol/L | pH 1;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 2;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 4,4 x 10-6 mol / L | pH 3;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,2 x 10-7 mol/L | pH 4;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,6 x 10-7 mol / L | pH 5;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,5 x 10-7 mol / L | pH 6;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,6 x 10-7 mol / L | pH 7;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,7 x 10-7 mol / L | pH 8;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,3 x 10-6 mol / L | pH 9;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 6,8 x 10-6 mol/L | pH 10;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,6 x 10-7 mol / L | Cai Unbuffered pH 6,97;Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 922.01 | ||
| pKa | 8,59±0,40 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 3,87±0,20 | Suhu Dasar: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 22 | (1) ACD | |
| H Akséptor | 15 | (1) ACD | |
| H Donor | 1 | (1) ACD | |
| H Donor / Akséptor Jumlah | 16 | (1) ACD | |
| logP | 8.401±0.723 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 922.01 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber Kaayaan |
| Wewengkon Permukaan Polar | 176 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1 H NMR
13 C NMR
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