A1EJC
- Molecular formula
- C10 H16 N5 O13 P3
- Molecular weight (g/mol)
- 507.18
- Classification
- NATURAL_PRODUCT
Related PDB structures · 2
Names & identifiers
- IUPAC name
- [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-diphosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)N
- InChI
- InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(28-31(22,23)24)6(27-30(19,20)21)4(26-10)1-25-29(16,17)18/h2-4,6-7,10H,1H2,(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1
- InChIKey
- JRIZSBGDMDSKRF-KQYNXXCUSA-N
Chemical & physical properties
- HBA
- 12
- HBD
- 7
- TPSA (Ų)
- 279.13
- cLogP
- -1.63
- Chiral atoms
- 4
- Molar refractivity
- 95.48
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.197
NPScore0.122142543
SAScore7.223627361