Glycoside
GD114175
Name:
7-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-7-oxo-3-(prop-1-en-2-yl)heptanoic acidFormula:
C31H50O19N7P3SSmiles:
C=C(C)C(CCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)CC(=O)OAglycone:
C=C(C)C(CCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC)CC(=O)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 3 |
| HBD: | 11 | FractionCSP3: | 0.65 |
| AlogP: | 2.18 | Num_rotatable_bonds: | 26 |
| MolWt: | 949.76 | Num_heavy_atoms: | 61 |
| TPSA: | 407.91 | 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 |
AD44878
Formula: C22H40O13N2P2S
Smiles:
C=C(C)C(CCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC)CC(=O)O| HBA: | 15 | RingCount: | 0 |
| HBD: | 6 | FractionCSP3: | 0.73 |
| AlogP: | 3.65 | Num_rotatable_bonds: | 21 |
| MolWt: | 634.58 | Num_heavy_atoms: | 40 |
| TPSA: | 242.07 | NumAromaticRings: | 0 |
