Glycoside
GD040233
Name:
(3s,5s,9r,20r,21r)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20, 21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)Formula:
C25H40O21N7P3SSmiles:
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](O)[C@@H](O)C(=O)OAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
O=C(O)C(O)C(O)C(=O)O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 3 |
| HBD: | 13 | FractionCSP3: | 0.64 |
| AlogP: | -3.53 | Num_rotatable_bonds: | 22 |
| MolWt: | 899.61 | Num_heavy_atoms: | 57 |
| TPSA: | 441.39 | NumAromaticRings: | 2 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD03768
Formula: C12H26O10N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS| HBA: | 12 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.83 |
| AlogP: | -0.19 | Num_rotatable_bonds: | 13 |
| MolWt: | 452.36 | Num_heavy_atoms: | 27 |
| TPSA: | 180.72 | NumAromaticRings: | 0 |
