Glycoside
GD129823
Name:
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-3-[(2-{[2-(3-hydroxybenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acidFormula:
C28H40O18N7P3SSmiles:
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(O)=NCCC(O)=NCCSC(=O)c1cccc(O)c1Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)c1cccc(O)c1.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.5 |
| AlogP: | 1.36 | Num_rotatable_bonds: | 20 |
| MolWt: | 887.65 | Num_heavy_atoms: | 57 |
| TPSA: | 390.84 | 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 |
AD52594
Formula: C19H30O12N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)c1cccc(O)c1| HBA: | 14 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.53 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 15 |
| MolWt: | 572.47 | Num_heavy_atoms: | 36 |
| TPSA: | 225.0 | NumAromaticRings: | 1 |
