Glycoside
GD152149
Name:
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acidFormula:
C31H50O18N9P3S2Smiles:
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)CCCCC1SCC2N=C(O)NC21Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)CCCCC1SCC2N=C(O)NC21.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.71 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 24 |
| MolWt: | 993.84 | Num_heavy_atoms: | 63 |
| TPSA: | 415.23 | 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 |
AD60607
Formula: C22H40O12N4P2S2
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)CCCCC1SCC2N=C(O)NC21| HBA: | 16 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.82 |
| AlogP: | 2.75 | Num_rotatable_bonds: | 19 |
| MolWt: | 678.66 | Num_heavy_atoms: | 42 |
| TPSA: | 249.39 | NumAromaticRings: | 0 |
