1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one

C13H19F2N3O4 — CID 174025289

IUPAC1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
SMILESCC(C)Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H](F)C2F)c(=O)n1
InChIInChI=1S/C13H19F2N3O4/c1-6(2)16-8-3-4-18(13(21)17-8)12-10(15)9(14)11(20)7(5-19)22-12/h3-4,6-7,9-12,19-20H,5H2,1-2H3,(H,16,17,21)/t7-,9-,10?,11+,12-/m1/s1
InChIKeyOUPHRYITALXILP-DTKLZAHMSA-N
MW319.31 g/mol
LogP-0.01
Rot. Bonds4

About 1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one

1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one (PubChem CID 174025289) has the molecular formula C13H19F2N3O4 and a molecular weight of 319.31 g/mol. Its IUPAC name is 1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
PubChem CID174025289
Molecular FormulaC13H19F2N3O4
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Name1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
SMILESCC(C)Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H](F)C2F)c(=O)n1
InChIInChI=1S/C13H19F2N3O4/c1-6(2)16-8-3-4-18(13(21)17-8)12-10(15)9(14)11(20)7(5-19)22-12/h3-4,6-7,9-12,19-20H,5H2,1-2H3,(H,16,17,21)/t7-,9-,10?,11+,12-/m1/s1
InChIKeyOUPHRYITALXILP-DTKLZAHMSA-N
XLogP-0.01
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)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

Related Compounds

1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 122450152
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 126624703
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 91452016
(3R)-3-amino-N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 163922731
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(prop-2-ynylamino)pyrimidin-2-one
CID 158523456
4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
CID 170357912
(2S)-2-amino-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide
CID 11948635
5-amino-N-[1-[(3S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyridine-2-carboxamide
CID 139364463
N-[1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxypyridine-3-carboxamide
CID 150568808
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid
CID 10087535

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one (CID 174025289) is 1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one is CC(C)Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H](F)C2F)c(=O)n1.
What is the InChIKey of 1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
The InChIKey is OUPHRYITALXILP-DTKLZAHMSA-N. The full InChI is InChI=1S/C13H19F2N3O4/c1-6(2)16-8-3-4-18(13(21)17-8)12-10(15)9(14)11(20)7(5-19)22-12/h3-4,6-7,9-12,19-20H,5H2,1-2H3,(H,16,17,21)/t7-,9-,10?,11+,12-/m1/s1.
What are the key properties of 1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one has a molecular weight of 319.31 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one is sourced from PubChem (CID 174025289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).