Glycoside
GD147186
Name:
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-3-[(2-{[2-(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acidFormula:
C32H43O20N8P3SSmiles:
C=C1Oc2cc(OC)cc(C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3OP(=O)(O)O)c2N=C1OAglycone:
C=C1Oc2cc(OC)cc(C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC)c2N=C1O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.47 |
| AlogP: | 2.16 | Num_rotatable_bonds: | 21 |
| MolWt: | 984.72 | Num_heavy_atoms: | 64 |
| TPSA: | 421.66 | 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 |
AD58957
Formula: C23H33O14N3P2S
Smiles:
C=C1Oc2cc(OC)cc(C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC)c2N=C1O| HBA: | 17 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.48 |
| AlogP: | 3.63 | Num_rotatable_bonds: | 16 |
| MolWt: | 669.54 | Num_heavy_atoms: | 43 |
| TPSA: | 255.82 | NumAromaticRings: | 1 |
