U5F
- Molecular formula
- C9 H17 N2 O21 P5
- Molecular weight (g/mol)
- 644.1
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
- SMILES
- C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=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)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
- InChI
- InChI=1S/C9H17N2O21P5/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(28-8)3-27-34(19,20)30-36(23,24)32-37(25,26)31-35(21,22)29-33(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
- InChIKey
- SPOOSPLWWBIUFN-XVFCMESISA-N
Chemical & physical properties
- HBA
- 16
- HBD
- 9
- TPSA (Ų)
- 357.43
- cLogP
- -2.27
- Chiral atoms
- 4
- Molar refractivity
- 108.88
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.56
- Formal charge
- 0
Calculated properties
QED0.108
NPScore0.205893277
SAScore7.889245