A1EJD
- Molecular formula
- C9 H15 N2 O15 P3
- Molecular weight (g/mol)
- 484.14
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- [(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-diphosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate
- SMILES
- C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
- Isomeric SMILES
- C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
- InChI
- InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(13)10-5)8-7(26-29(20,21)22)6(25-28(17,18)19)4(24-8)3-23-27(14,15)16/h1-2,4,6-8H,3H2,(H,10,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,8-/m1/s1
- InChIKey
- LGKMYXXYWOPMQI-XVFCMESISA-N
Chemical & physical properties
- HBA
- 10
- HBD
- 7
- TPSA (Ų)
- 264.37
- cLogP
- -2.5
- Chiral atoms
- 4
- Molar refractivity
- 87.06
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.56
- Formal charge
- 0
Calculated properties
QED0.188
NPScore0.112674132
SAScore7.228520628