1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C20H22F2N3O8P — CID 118016218

IUPAC1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESCc1ccc(OP(=O)(N[C@H]2CCOC2=O)OCC2OC(n3cccnc3=O)C(F)(F)[C@@H]2O)cc1
InChIInChI=1S/C20H22F2N3O8P/c1-12-3-5-13(6-4-12)33-34(29,24-14-7-10-30-17(14)27)31-11-15-16(26)20(21,22)18(32-15)25-9-2-8-23-19(25)28/h2-6,8-9,14-16,18,26H,7,10-11H2,1H3,(H,24,29)/t14-,15?,16+,18?,34?/m0/s1
InChIKeyKAJJGOCKCGHWID-CMTHISDASA-N
MW501.38 g/mol
LogP1.55
Rot. Bonds8

About 1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 118016218) has the molecular formula C20H22F2N3O8P and a molecular weight of 501.38 g/mol. Its IUPAC name is 1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID118016218
Molecular FormulaC20H22F2N3O8P
Molecular Weight501.38 g/mol
Exact Mass501.11
IUPAC Name1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESCc1ccc(OP(=O)(N[C@H]2CCOC2=O)OCC2OC(n3cccnc3=O)C(F)(F)[C@@H]2O)cc1
InChIInChI=1S/C20H22F2N3O8P/c1-12-3-5-13(6-4-12)33-34(29,24-14-7-10-30-17(14)27)31-11-15-16(26)20(21,22)18(32-15)25-9-2-8-23-19(25)28/h2-6,8-9,14-16,18,26H,7,10-11H2,1H3,(H,24,29)/t14-,15?,16+,18?,34?/m0/s1
InChIKeyKAJJGOCKCGHWID-CMTHISDASA-N
XLogP1.55
TPSA138.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 118016218) is 1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is Cc1ccc(OP(=O)(N[C@H]2CCOC2=O)OCC2OC(n3cccnc3=O)C(F)(F)[C@@H]2O)cc1.
What is the InChIKey of 1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is KAJJGOCKCGHWID-CMTHISDASA-N. The full InChI is InChI=1S/C20H22F2N3O8P/c1-12-3-5-13(6-4-12)33-34(29,24-14-7-10-30-17(14)27)31-11-15-16(26)20(21,22)18(32-15)25-9-2-8-23-19(25)28/h2-6,8-9,14-16,18,26H,7,10-11H2,1H3,(H,24,29)/t14-,15?,16+,18?,34?/m0/s1.
What are the key properties of 1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 501.38 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 118016218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).