25A
- Molecular formula
- C30 H38 N15 O19 P3
- Molecular weight (g/mol)
- 1005.64
- Classification
- COFACTOR
Related PDB structures · 2
Names & identifiers
- IUPAC name
- 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADENOSINE
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5ncnc6N)COP(=O)(O)OC7C(C(OC7n8cnc9c8ncnc9N)COP(=O)(O)O)O)O)O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n5cnc6c5ncnc6N)CO[P@@](=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7n8cnc9c8ncnc9N)COP(=O)(O)O)O)O)O)O)N
- InChI
- InChI=1S/C30H38N15O19P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(60-28)2-58-66(53,54)64-21-18(48)12(62-30(21)45-9-42-15-24(33)36-6-39-27(15)45)3-59-67(55,56)63-20-17(47)11(1-57-65(50,51)52)61-29(20)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1
- InChIKey
- SIIZPVYVXNXXQG-UQTMIEBXSA-N
Chemical & physical properties
- HBA
- 30
- HBD
- 11
- TPSA (Ų)
- 495.75
- cLogP
- -3.5
- Chiral atoms
- 14
- Molar refractivity
- 214.26
- Rings
- 9
- Aromatic rings
- 6
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.042
NPScore0.071479688
SAScore9.097349246