C11H16N6O4 Adénosin, 2-amino-2′-O-métil- (9CI, ACI)
Nomer pendaptaran CAS
80791-87-3
Sipat fisik konci | Nilai | Kaayaan |
Beurat Molekul | 296.28 | - |
Titik Lebur (Percobaan) | 121-122 °C | Pangleyur: Métanol |
Titik didih (diprediksi) | 733,2±70,0 °C | Pencét: 760 Torr |
Kapadetan (diprediksi) | 1,98±0,1 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr |
pKa (diprediksi) | 13.12±0.70 | Suhu Paling Asam: 25 °C |
SMILES Canonical
OCC1OC(N2C= NC=3C(= NC(= NC32)N)N)C(OC)C1O
Isomerik SMILES
O(C)[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=C(N)N3)O[C@H](CO)[C@H ]1O
InChI
InChI= 1S/C11H16N6O4/c1-20-7-6(19)4(2-18)21-10(7)17-3-14-5-8(12)15-11(13)16-9( 5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16) /t4-,6-,7-,10-/m1/s1
InChI Key
JLWUWXCKSOIFPS-KQYNXXCUSA-N
2 Ngaran séjén pikeun Zat ieu
2-Amino-2′-O-métiladénosin (ACI);2'-O-Metil-2,6-diaminopurina ribosida
Pasipatan sadia
Termal
Harta | Nilai | Kaayaan | Sumber |
Titik lebur | 121-122 °C | Pangleyur: Métanol | (1) CAS |
(1) Koré, Anilkumar R.;Nukléosida, Nukléotida & Asam Nukléat, (2006), 25(3), 307-314, CAplus
Spéktra sadia
UV jeung Katingali
Pasipatan sadia
Biologis
Kimia
Kapadetan
Lipinski
Struktur Patali
Termal
Harta | Nilai | Kaayaan | Sumber |
Faktor Biokonsentrasi | 1.0 | pH 1;Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 2;Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 3;Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 4;Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 5;Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 6;Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 7;Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 8;Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 9;Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 10;Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Sumber Kaayaan Nilai Harta |
Koc 1.0 pH 1;Suhu: 25 °C (1) ACD |
Koc 1.0 pH 2;Suhu: 25 °C (1) ACD |
Koc 1,0 pH 3;Suhu: 25 °C (1) ACD |
Koc 1,21 pH 4;Suhu: 25 °C (1) ACD |
Koc 6,90 pH 5;Suhu: 25 °C (1) ACD |
Koc 13,5 pH 6;Suhu: 25 °C (1) ACD |
Koc 14,9 pH 7;Suhu: 25 °C (1) ACD |
Koc 15,1 pH 8;Suhu: 25 °C (1) ACD |
Koc 15,1 pH 9;Suhu: 25 °C (1) ACD |
Koc 15,1 pH 10;Suhu: 25 °C (1) ACD |
logD -2,85 pH 1;Suhu: 25 °C (1) ACD |
logD -2,76 pH 2;Suhu: 25 °C (1) ACD |
logD -2,31 pH 3;Suhu: 25 °C (1) ACD |
logD -1,46 pH 4;Suhu: 25 °C (1) ACD |
logD -0,70 pH 5;Suhu: 25 °C (1) ACD |
logD -0,41 pH 6;Suhu: 25 °C (1) ACD |
logD -0,37 pH 7;Suhu: 25 °C (1) ACD |
logD -0,36 pH 8;Suhu: 25 °C (1) ACD |
logD -0,36 pH 9;Suhu: 25 °C (1) ACD |
logD -0,36 pH 10;Suhu: 25 °C (1) ACD |
logP -0,363 ± 0,611 Temp: 25 °C (1) ACD |
Kalarutan Intrinsik Massa 1,6 g/L Temp: 25 °C (1) ACD |
Massa kaleyuran 504 g/L pH 1;Suhu: 25 °C (1) ACD |
Massa kaleyuran 409 g/L pH 2;Suhu: 25 °C (1) ACD |
Massa kaleyuran 140 g/L pH 3;Suhu: 25 °C (1) ACD |
Massa kaleyuran 20 g/L pH 4;Suhu: 25 °C (1) ACD |
Massa kaleyuran 3,6 g/L pH 5;Suhu: 25 °C (1) ACD |
Massa kaleyuran 1,8 g/L pH 6;Suhu: 25 °C (1) ACD |
Massa kaleyuran 1,7 g/L pH 7;Suhu: 25 °C (1) ACD |
Massa kaleyuran 1,6 g/L pH 8;Suhu: 25 °C (1) ACD |
Massa kaleyuran 1,6 g/L pH 9;Suhu: 25 °C (1) ACD |
Massa kaleyuran 1,6 g/L 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 |
Kapadetan | 1,98±0,1 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
Volume Molar | 149,3±7,0 cm3/mol | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Kaayaan | Sumber |
Bébas Rotatable Beungkeut | 5 | (1) ACD | |
H Akséptor | 10 | (1) ACD | |
H Donor | 6 | (1) ACD | |
H Donor / Akséptor Jumlah | 16 | (1) ACD | |
logP | -0,363±0,611 | Suhu: 25 °C | (1) ACD |
Beurat Molekul | 296.28 |