4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C15H19ClF3N3O8 — CID 175117921

About 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 175117921) has the molecular formula C15H19ClF3N3O8 and a molecular weight of 461.78 g/mol. Its IUPAC name is 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 175117921
• Molecular Formula: C15H19ClF3N3O8
• Molecular Weight: 461.78 g/mol
• Exact Mass: 461.08
• IUPAC Name: 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1ccn([C@]2(C3OC(Cl)[C@](O)(C(F)F)[C@H](F)[C@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C15H19ClF3N3O8/c16-11-14(28,12(18)19)8(17)7(25)10(29-11)15(9(26)6(24)4(3-23)30-15)22-2-1-5(20)21-13(22)27/h1-2,4,6-12,23-26,28H,3H2,(H2,20,21,27)/t4-,6-,7-,8-,9-,10?,11?,14+,15+/m1/s1
• InChIKey: RFDLXIGUQGRBFI-FGKASPBUSA-N
• XLogP: -2.75
• TPSA: 180.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	461.78
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 175117921) is 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@]2(C3OC(Cl)[C@](O)(C(F)F)[C@H](F)[C@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The InChIKey is RFDLXIGUQGRBFI-FGKASPBUSA-N. The full InChI is InChI=1S/C15H19ClF3N3O8/c16-11-14(28,12(18)19)8(17)7(25)10(29-11)15(9(26)6(24)4(3-23)30-15)22-2-1-5(20)21-13(22)27/h1-2,4,6-12,23-26,28H,3H2,(H2,20,21,27)/t4-,6-,7-,8-,9-,10?,11?,14+,15+/m1/s1.

What are the key properties of 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 461.78 g/mol, XLogP of -2.75, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 175117921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).