U2G
- Molecular formula
- C19 H24 N7 O13 P
- Molecular weight (g/mol)
- 589.41
- Classification
- NATURAL_PRODUCT
Related PDB structures · 2
Names & identifiers
- IUPAC name
- URIDYLYL-2'-5'-PHOSPHO-GUANOSINE
- SMILES
- c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=CC(=O)NC5=O)CO)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[C@@H]4[C@@H]([C@H](O[C@H]4N5C=CC(=O)NC5=O)CO)O)O)O)N=C(NC2=O)N
- InChI
- InChI=1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1
- InChIKey
- DFYLLEBFVZTKHD-VMIOUTBZSA-N
Chemical & physical properties
- HBA
- 17
- HBD
- 8
- TPSA (Ų)
- 299.59
- cLogP
- -4.38
- Chiral atoms
- 9
- Molar refractivity
- 127.46
- Rings
- 5
- Aromatic rings
- 3
- Fraction Csp³
- 0.53
- Formal charge
- 0
Calculated properties
QED0.115
NPScore0.036313353
SAScore8.482688283