Glycoside
GD138594
Name:
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-3-[(2-{[2-({3-hydroxy-6-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]hexanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acidFormula:
C37H60O19N7P3SSmiles:
CCC=CCC1C(=O)CCC1CCCC(O)CC(=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)OAglycone:
CCC=CCC1C(=O)CCC1CCCC(O)CC(=O)SCCN=C(O)CCN=C(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: | 26 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.7 |
| AlogP: | 3.22 | Num_rotatable_bonds: | 28 |
| MolWt: | 1031.91 | Num_heavy_atoms: | 67 |
| 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 |
AD55929
Formula: C28H50O13N2P2S
Smiles:
CCC=CCC1C(=O)CCC1CCCC(O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC| HBA: | 15 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.79 |
| AlogP: | 4.69 | Num_rotatable_bonds: | 23 |
| MolWt: | 716.72 | Num_heavy_atoms: | 46 |
| TPSA: | 242.07 | NumAromaticRings: | 0 |
