WFU
- Molecular formula
- C15 H21 N6 O10 P
- Molecular weight (g/mol)
- 476.34
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}pentanedioic acid (non-preferred name)
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NC(CCC(=O)O)C(=O)O)O)O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)O)O)N
- InChI
- InChI=1S/C15H21N6O10P/c16-12-9-13(18-4-17-12)21(5-19-9)14-11(25)10(24)7(31-14)3-30-32(28,29)20-6(15(26)27)1-2-8(22)23/h4-7,10-11,14,24-25H,1-3H2,(H,22,23)(H,26,27)(H2,16,17,18)(H2,20,28,29)/t6-,7+,10+,11+,14+/m0/s1
- InChIKey
- CKTPKDBUYLAONN-LTOLZBHSSA-N
Chemical & physical properties
- HBA
- 12
- HBD
- 7
- TPSA (Ų)
- 252.47
- cLogP
- -1.95
- Chiral atoms
- 5
- Molar refractivity
- 102.87
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.53
- Formal charge
- 0
Calculated properties
QED0.184
NPScore0.104176397
SAScore8.05920922