Glycoside
GD039872
Name:
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1r,11r,15s,17r)-19-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-1,11,15,17-tetrahydroxy-12,12-dimethyl-15,17-dioxido-6,10-dioxo-14,16,18-trioxa-2-thia-5,9-diaza-15,17-diphosphanonadec-1-yl}-5-(2-{[(r)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-iumFormula:
C34H55O24N11P5S2Smiles:
Cc1ncc(C[n+]2c([C@H](O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)sc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(O)c1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 35 | RingCount: | 5 |
| HBD: | 16 | FractionCSP3: | 0.59 |
| AlogP: | -1.02 | Num_rotatable_bonds: | 29 |
| MolWt: | 1220.87 | Num_heavy_atoms: | 76 |
| TPSA: | 535.76 | 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 |
AD24565
Formula: C25H45O18N6P4S2
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(O)c1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N| HBA: | 24 | RingCount: | 2 |
| HBD: | 11 | FractionCSP3: | 0.64 |
| AlogP: | 0.46 | Num_rotatable_bonds: | 24 |
| MolWt: | 905.69 | Num_heavy_atoms: | 55 |
| TPSA: | 369.92 | NumAromaticRings: | 2 |
