Glycoside
GD038337
Name:
(3r,5s,9r,26s)-1-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)Formula:
C39H59O21N10P3SSmiles:
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCC[C@@H](NC(=O)CNC(=O)Cc1ccccc1)C(=O)OAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSCC(=O)NCCCCC(NC(=O)CNC(=O)Cc1ccccc1)C(=O)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 31 | RingCount: | 4 |
| HBD: | 14 | FractionCSP3: | 0.56 |
| AlogP: | -1.65 | Num_rotatable_bonds: | 32 |
| MolWt: | 1128.94 | Num_heavy_atoms: | 74 |
| TPSA: | 471.16 | 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 |
AD23973
Formula: C30H49O15N5P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSCC(=O)NCCCCC(NC(=O)CNC(=O)Cc1ccccc1)C(=O)O| HBA: | 20 | RingCount: | 1 |
| HBD: | 9 | FractionCSP3: | 0.6 |
| AlogP: | -0.18 | Num_rotatable_bonds: | 27 |
| MolWt: | 813.76 | Num_heavy_atoms: | 53 |
| TPSA: | 305.32 | NumAromaticRings: | 1 |
