WF9
- Molecular formula
- C16 H26 N9 O8 P
- Molecular weight (g/mol)
- 503.41
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name)
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NC(CCCNC(=N)N)C(=O)O)O)O)O)N
- Isomeric SMILES
- [H]/N=C(/N)NCCC[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
- InChI
- InChI=1S/C16H26N9O8P/c17-12-9-13(22-5-21-12)25(6-23-9)14-11(27)10(26)8(33-14)4-32-34(30,31)24-7(15(28)29)2-1-3-20-16(18)19/h5-8,10-11,14,26-27H,1-4H2,(H,28,29)(H2,17,21,22)(H4,18,19,20)(H2,24,30,31)/t7-,8+,10+,11+,14+/m0/s1
- InChIKey
- AXUGFAXGFGAXFD-TWBCTODHSA-N
Chemical & physical properties
- HBA
- 12
- HBD
- 9
- TPSA (Ų)
- 277.07
- cLogP
- -2.55
- Chiral atoms
- 5
- Molar refractivity
- 115.15
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.56
- Formal charge
- 0
Calculated properties
QED0.066
NPScore0.108431781
SAScore8.47229125