CZF
- Molecular formula
- C10 H15 N4 O15 P3
- Molecular weight (g/mol)
- 524.17
- Classification
- NATURAL_PRODUCT
Related PDB structures · 4
Names & identifiers
- IUPAC name
- [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
- SMILES
- c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O
- Isomeric SMILES
- c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O
- InChI
- InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
- InChIKey
- CAEFEWVYEZABLA-UUOKFMHZSA-N
- CAS
- 6253-56-1
Chemical & physical properties
- HBA
- 13
- HBD
- 8
- TPSA (Ų)
- 293.05
- cLogP
- -2.62
- Chiral atoms
- 4
- Molar refractivity
- 96.71
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.164
NPScore0.176935055
SAScore7.357315107