4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one

C31H27F2N3O4 — CID 69172425

About 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 69172425) has the molecular formula C31H27F2N3O4 and a molecular weight of 543.57 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 69172425
• Molecular Formula: C31H27F2N3O4
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.20
• IUPAC Name: 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1ccn([C@@H]2O[C@H](C(O)Cc3cccc4ccccc34)[C@](O)(Cc3cccc4ccccc34)C2(F)F)c(=O)n1
• InChI: InChI=1S/C31H27F2N3O4/c32-31(33)28(36-16-15-26(34)35-29(36)38)40-27(25(37)17-21-11-5-9-19-7-1-3-13-23(19)21)30(31,39)18-22-12-6-10-20-8-2-4-14-24(20)22/h1-16,25,27-28,37,39H,17-18H2,(H2,34,35,38)/t25?,27-,28-,30-/m1/s1
• InChIKey: ZYCCNVSYLIRAEM-ACVQYIKOSA-N
• XLogP: 4.24
• TPSA: 110.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one (CID 69172425) is 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](C(O)Cc3cccc4ccccc34)[C@](O)(Cc3cccc4ccccc34)C2(F)F)c(=O)n1.

What is the InChIKey of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one?

The InChIKey is ZYCCNVSYLIRAEM-ACVQYIKOSA-N. The full InChI is InChI=1S/C31H27F2N3O4/c32-31(33)28(36-16-15-26(34)35-29(36)38)40-27(25(37)17-21-11-5-9-19-7-1-3-13-23(19)21)30(31,39)18-22-12-6-10-20-8-2-4-14-24(20)22/h1-16,25,27-28,37,39H,17-18H2,(H2,34,35,38)/t25?,27-,28-,30-/m1/s1.

What are the key properties of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 543.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxy-2-naphthalen-1-ylethyl)-4-(naphthalen-1-ylmethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 69172425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).