GCP
- Molecular formula
- C11 H18 N5 O13 P3
- Molecular weight (g/mol)
- 521.21
- Classification
- NATURAL_PRODUCT
Related PDB structures · 2
Names & identifiers
- IUPAC name
- PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
- SMILES
- c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N
- Isomeric SMILES
- c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N
- InChI
- InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
- InChIKey
- PHBDHXOBFUBCJD-KQYNXXCUSA-N
- CAS
- 13912-93-1
Chemical & physical properties
- HBA
- 13
- HBD
- 8
- TPSA (Ų)
- 289.87
- cLogP
- -2.22
- Chiral atoms
- 6
- Molar refractivity
- 102.08
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.55
- Formal charge
- 0
Calculated properties
QED0.171
NPScore0.116394094
SAScore7.781786417