Glycoside
GD038764
Name:
s-{(9r,13r,15s)-17-[(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl}(2e)-but-2-enethioateFormula:
C25H40O17N7P3SSmiles:
CC=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1OAglycone:
CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.6 |
| AlogP: | -0.76 | Num_rotatable_bonds: | 20 |
| MolWt: | 835.62 | Num_heavy_atoms: | 53 |
| TPSA: | 363.63 | 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 |
AD14769
Formula: C16H30O11N2P2S
Smiles:
CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC| HBA: | 13 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.69 |
| AlogP: | 0.71 | Num_rotatable_bonds: | 15 |
| MolWt: | 520.43 | Num_heavy_atoms: | 32 |
| TPSA: | 197.79 | NumAromaticRings: | 0 |
