Glycoside
GD143668
Name:
{[5-(6-amino-9H-purin-9-yl)-2-{[(4-{[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}-1,3-dihydroxybutoxy)(hydroxy)phosphoryl]oxy}oxolan-3-yl]oxy}phosphonic acidFormula:
C34H55O27N12P5SSmiles:
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(O)=NCCC(O)=NCCSCC(O)CC(O)OP(=O)(O)OC1OC(n2cnc3c(N)ncnc32)CC1OP(=O)(O)OAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSCC(O)CC(O)OP(=O)(O)O.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O.O=P(O)(O)OSugarmoiety:
OC1CC(O)C(O)O1.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 39 | RingCount: | 6 |
| HBD: | 17 | FractionCSP3: | 0.65 |
| AlogP: | -0.83 | Num_rotatable_bonds: | 30 |
| MolWt: | 1250.81 | Num_heavy_atoms: | 79 |
| TPSA: | 595.37 | NumAromaticRings: | 4 |
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 |
AD57769
Formula: C16H35O16N2P3S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSCC(O)CC(O)OP(=O)(O)O| HBA: | 18 | RingCount: | 0 |
| HBD: | 9 | FractionCSP3: | 0.88 |
| AlogP: | 0.47 | Num_rotatable_bonds: | 20 |
| MolWt: | 636.44 | Num_heavy_atoms: | 38 |
| TPSA: | 294.92 | NumAromaticRings: | 0 |
