Glycoside
GD040094
Name:
(s)-10-((2s,3s,4r)-5-((s)-((s)-(((2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)(hydroxy)phosphoryloxy)-2,3,4-trihydroxypentyl)-7,8-dimethyl-2,4-dioxo-2,3,4,4a-tetrahydrobenzo[g]pteridine-5(10h)-sulfonic acidFormula:
C27H35O18N9P2SSmiles:
Cc1cc2c(cc1C)N(S(=O)(=O)O)C1C(=O)NC(=O)N=C1N2C[C@@H](O)[C@@H](O)[C@@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
COP(=O)(O)O[PH](=O)O.Cc1cc2c(cc1C)N(S(=O)(=O)O)C1C(=O)NC(=O)N=C1N2C.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC(O)C(O)C(O)O.OOCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.48 |
| AlogP: | -2.88 | Num_rotatable_bonds: | 14 |
| MolWt: | 867.64 | Num_heavy_atoms: | 57 |
| TPSA: | 401.67 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD02733
Formula: CH6O6P2
Smiles:
COP(=O)(O)O[PH](=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.13 | Num_rotatable_bonds: | 3 |
| MolWt: | 176.0 | Num_heavy_atoms: | 9 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
AD24662
Formula: C13H14O5N4S
Smiles:
Cc1cc2c(cc1C)N(S(=O)(=O)O)C1C(=O)NC(=O)N=C1N2C| HBA: | 9 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.31 |
| AlogP: | 0.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 338.35 | Num_heavy_atoms: | 23 |
| TPSA: | 119.38 | NumAromaticRings: | 1 |
