UPU
- Molecular formula
- C18 H23 N4 O14 P
- Molecular weight (g/mol)
- 550.37
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- [(2R,3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-4-HYDROXY-2-(HYDROXYMETHYL)TETRAHYDROFURAN-3-YL HYDROGEN (S)-PHOSPHATE
- SMILES
- C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)CO)O)O
- Isomeric SMILES
- C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)CO)O)O
- InChI
- InChI=1S/C18H23N4O14P/c23-5-7-14(13(28)16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
- InChIKey
- KXSPLNAXPMVUEC-NCOIDOBVSA-N
- CAS
- 2415-43-2
Chemical & physical properties
- HBA
- 15
- HBD
- 7
- TPSA (Ų)
- 264.86
- cLogP
- -4.54
- Chiral atoms
- 9
- Molar refractivity
- 116.22
- Rings
- 4
- Aromatic rings
- 2
- Fraction Csp³
- 0.56
- Formal charge
- 0
Calculated properties
QED0.153
NPScore0.083809306
SAScore8.48733989