ZSF
- Molecular formula
- C10 H20 N5 O25 P7
- Molecular weight (g/mol)
- 827.1
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- adenosine 5'-heptaphosphate
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=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)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
- InChI
- InChI=1S/C10H20N5O25P7/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(34-10)1-33-42(21,22)36-44(25,26)38-46(29,30)40-47(31,32)39-45(27,28)37-43(23,24)35-41(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
- InChIKey
- CLTPWCJSZCAWDP-KQYNXXCUSA-N
Chemical & physical properties
- HBA
- 22
- HBD
- 11
- TPSA (Ų)
- 465.25
- cLogP
- -1.16
- Chiral atoms
- 4
- Molar refractivity
- 139.12
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.089
NPScore0.177630965
SAScore8.232149514