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

C12H17F2N3O4 — CID 126624703

IUPAC1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
SMILESCC(C)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C12H17F2N3O4/c1-6(2)15-8-3-4-17(11(20)16-8)10-12(13,14)9(19)7(5-18)21-10/h3-4,6-7,9-10,18-19H,5H2,1-2H3,(H,15,16,20)/t7-,9-,10-/m1/s1
InChIKeyRQLDTRHRKHHIDV-SZEHBUNVSA-N
MW305.28 g/mol
LogP-0.05
Rot. Bonds4

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

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one (PubChem CID 126624703) has the molecular formula C12H17F2N3O4 and a molecular weight of 305.28 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
PubChem CID126624703
Molecular FormulaC12H17F2N3O4
Molecular Weight305.28 g/mol
Exact Mass305.12
IUPAC Name1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
SMILESCC(C)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C12H17F2N3O4/c1-6(2)15-8-3-4-17(11(20)16-8)10-12(13,14)9(19)7(5-18)21-10/h3-4,6-7,9-10,18-19H,5H2,1-2H3,(H,15,16,20)/t7-,9-,10-/m1/s1
InChIKeyRQLDTRHRKHHIDV-SZEHBUNVSA-N
XLogP-0.05
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate
CID 146366511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 162770922
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 174025289
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
phenyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957859

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
The IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one (CID 126624703) is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one is CC(C)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
The InChIKey is RQLDTRHRKHHIDV-SZEHBUNVSA-N. The full InChI is InChI=1S/C12H17F2N3O4/c1-6(2)15-8-3-4-17(11(20)16-8)10-12(13,14)9(19)7(5-18)21-10/h3-4,6-7,9-10,18-19H,5H2,1-2H3,(H,15,16,20)/t7-,9-,10-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one has a molecular weight of 305.28 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one is sourced from PubChem (CID 126624703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).