AGS
- Molecular formula
- C10 H16 N5 O12 P3 S
- Molecular weight (g/mol)
- 523.25
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(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(=S)(O)O)O)O)N
- InChI
- InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
- InChIKey
- NLTUCYMLOPLUHL-KQYNXXCUSA-N
- CAS
- 35094-46-3
Chemical & physical properties
- HBA
- 14
- HBD
- 7
- TPSA (Ų)
- 262.06
- cLogP
- -1.51
- Chiral atoms
- 4
- Molar refractivity
- 102.15
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.194
NPScore0.199534544
SAScore7.589989739