OZV
- Molecular formula
- C10 H16 N5 O18 P5
- Molecular weight (g/mol)
- 649.13
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP4(=O)OP(=O)(OP(=O)(OP(=O)(O4)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)(O)OP4(=O)OP(=O)(OP(=O)(OP(=O)(O4)O)O)O)O)O)N
- InChI
- InChI=1S/C10H16N5O18P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-34(18,19)31-38(26)32-36(22,23)29-35(20,21)30-37(24,25)33-38/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
- InChIKey
- WWRLCZMRKAWYHG-KQYNXXCUSA-N
Chemical & physical properties
- HBA
- 19
- HBD
- 7
- TPSA (Ų)
- 340.96
- cLogP
- -0.35
- Chiral atoms
- 4
- Molar refractivity
- 113.94
- Rings
- 4
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.197
NPScore0.142009348
SAScore8.053820888