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

C12H17F2N3O4 — CID 59504102

IUPAC4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one
SMILESCCCC(O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C12H17F2N3O4/c1-2-3-6(18)8-9(19)12(13,14)10(21-8)17-5-4-7(15)16-11(17)20/h4-6,8-10,18-19H,2-3H2,1H3,(H2,15,16,20)/t6?,8-,9-,10-/m1/s1
InChIKeyUSLPHNDPBZISRM-JPMHVPNBSA-N
MW305.28 g/mol
LogP-0.12
Rot. Bonds4

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

4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 59504102) has the molecular formula C12H17F2N3O4 and a molecular weight of 305.28 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID59504102
Molecular FormulaC12H17F2N3O4
Molecular Weight305.28 g/mol
Exact Mass305.12
IUPAC Name4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one
SMILESCCCC(O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
InChIInChI=1S/C12H17F2N3O4/c1-2-3-6(18)8-9(19)12(13,14)10(21-8)17-5-4-7(15)16-11(17)20/h4-6,8-10,18-19H,2-3H2,1H3,(H2,15,16,20)/t6?,8-,9-,10-/m1/s1
InChIKeyUSLPHNDPBZISRM-JPMHVPNBSA-N
XLogP-0.12
TPSA110.60 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 ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate
CID 68787428
1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate
CID 46916840
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
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-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one
CID 21029450
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
4-amino-1-[3,3-difluoro-5-(1-hydroxypropyl)oxolan-2-yl]pyrimidin-2-one
CID 91356590

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one (CID 59504102) is 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)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-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one is CCCC(O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O.
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is USLPHNDPBZISRM-JPMHVPNBSA-N. The full InChI is InChI=1S/C12H17F2N3O4/c1-2-3-6(18)8-9(19)12(13,14)10(21-8)17-5-4-7(15)16-11(17)20/h4-6,8-10,18-19H,2-3H2,1H3,(H2,15,16,20)/t6?,8-,9-,10-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 305.28 g/mol, XLogP of -0.12, 4 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-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 59504102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).