Glycoside
GD039379
Name:
5'-s-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosineFormula:
C24H35O8N12PSSmiles:
CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN(CCSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CP(=O)(O)OAglycone:
CSCCN(CCNC(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1(C)C)CP(=O)(O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.54 |
| AlogP: | -2.04 | Num_rotatable_bonds: | 12 |
| MolWt: | 682.66 | Num_heavy_atoms: | 46 |
| TPSA: | 305.34 | 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 |
AD24381
Formula: C15H26O5N7PS
Smiles:
CSCCN(CCNC(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1(C)C)CP(=O)(O)O| HBA: | 12 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.6 |
| AlogP: | -0.45 | Num_rotatable_bonds: | 9 |
| MolWt: | 447.46 | Num_heavy_atoms: | 29 |
| TPSA: | 186.03 | NumAromaticRings: | 1 |
