Y4I
- Molecular formula
- C19 H26 N5 O10 P S
- Molecular weight (g/mol)
- 547.48
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
- SMILES
- CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(N3CC(OC(C3)N4C=CC(=O)NC4=O)CO)O)O
- Isomeric SMILES
- CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=S)(N3C[C@H](O[C@H](C3)N4C=CC(=O)NC4=O)CO)O)O
- InChI
- InChI=1S/C19H26N5O10PS/c1-10-5-24(19(30)21-17(10)28)15-4-12(26)13(34-15)9-32-35(31,36)22-6-11(8-25)33-16(7-22)23-3-2-14(27)20-18(23)29/h2-3,5,11-13,15-16,25-26H,4,6-9H2,1H3,(H,31,36)(H,20,27,29)(H,21,28,30)/t11-,12-,13+,15+,16+,35-/m0/s1
- InChIKey
- JMOYBKKBBMXKAB-OTRGKRLXSA-N
Chemical & physical properties
- HBA
- 12
- HBD
- 5
- TPSA (Ų)
- 201.34
- cLogP
- -2.53
- Chiral atoms
- 6
- Molar refractivity
- 126.94
- Rings
- 4
- Aromatic rings
- 2
- Fraction Csp³
- 0.58
- Formal charge
- 0
Calculated properties
QED0.228
NPScore-0.013519387
SAScore8.452094282