2KH
- Molecular formula
- C9 H16 N3 O14 P3
- Molecular weight (g/mol)
- 483.16
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine
- SMILES
- C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O
- Isomeric SMILES
- C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O
- InChI
- InChI=1S/C9H16N3O14P3/c13-5-1-2-12(9(16)10-5)8-7(15)6(14)4(25-8)3-24-27(17,18)11-28(19,20)26-29(21,22)23/h1-2,4,6-8,14-15H,3H2,(H,10,13,16)(H2,21,22,23)(H3,11,17,18,19,20)/t4-,6-,7-,8-/m1/s1
- InChIKey
- OZIBFYOFLVBDIY-XVFCMESISA-N
Chemical & physical properties
- HBA
- 11
- HBD
- 8
- TPSA (Ų)
- 267.17
- cLogP
- -2.93
- Chiral atoms
- 4
- Molar refractivity
- 89.11
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.56
- Formal charge
- 0
Calculated properties
QED0.172
NPScore0.154039084
SAScore7.796772307