Glycoside
GD038338
Name:
(3r,5s,9r,23s)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name)Formula:
C37H56O20N9P3SSmiles:
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)NCCSCCCC[C@@H](NC(=O)CNC(=O)Cc1ccccc1)C(=O)OAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSCCCCC(NC(=O)CNC(=O)Cc1ccccc1)C(=O)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 4 |
| HBD: | 13 | FractionCSP3: | 0.57 |
| AlogP: | -0.76 | Num_rotatable_bonds: | 30 |
| MolWt: | 1071.89 | Num_heavy_atoms: | 70 |
| TPSA: | 442.06 | NumAromaticRings: | 3 |
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 |
AD23974
Formula: C28H46O14N4P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSCCCCC(NC(=O)CNC(=O)Cc1ccccc1)C(=O)O| HBA: | 18 | RingCount: | 1 |
| HBD: | 8 | FractionCSP3: | 0.61 |
| AlogP: | 0.71 | Num_rotatable_bonds: | 25 |
| MolWt: | 756.71 | Num_heavy_atoms: | 49 |
| TPSA: | 276.22 | NumAromaticRings: | 1 |
