4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one

C10H13F2N3O4 — CID 155530574

IUPAC4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one
SMILESNc1ccn([C@H]2[C@H](O)[C@H](O)[C@@H](CO)C2(F)F)c(=O)n1
InChIInChI=1S/C10H13F2N3O4/c11-10(12)4(3-16)6(17)7(18)8(10)15-2-1-5(13)14-9(15)19/h1-2,4,6-8,16-18H,3H2,(H2,13,14,19)/t4-,6-,7-,8+/m1/s1
InChIKeyFZLKPSZNOLJECD-JBBNEOJLSA-N
MW277.23 g/mol
LogP-1.65
Rot. Bonds2

About 4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one

4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one (PubChem CID 155530574) has the molecular formula C10H13F2N3O4 and a molecular weight of 277.23 g/mol. Its IUPAC name is 4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one
PubChem CID155530574
Molecular FormulaC10H13F2N3O4
Molecular Weight277.23 g/mol
Exact Mass277.09
IUPAC Name4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one
SMILESNc1ccn([C@H]2[C@H](O)[C@H](O)[C@@H](CO)C2(F)F)c(=O)n1
InChIInChI=1S/C10H13F2N3O4/c11-10(12)4(3-16)6(17)7(18)8(10)15-2-1-5(13)14-9(15)19/h1-2,4,6-8,16-18H,3H2,(H2,13,14,19)/t4-,6-,7-,8+/m1/s1
InChIKeyFZLKPSZNOLJECD-JBBNEOJLSA-N
XLogP-1.65
TPSA121.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(3R,6S)-1-fluoro-4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 170584735
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-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
4-amino-1-[(1R,4R,5R,6S)-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
CID 69460154
4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 144766969
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one (CID 155530574) is 4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one is Nc1ccn([C@H]2[C@H](O)[C@H](O)[C@@H](CO)C2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one?
The InChIKey is FZLKPSZNOLJECD-JBBNEOJLSA-N. The full InChI is InChI=1S/C10H13F2N3O4/c11-10(12)4(3-16)6(17)7(18)8(10)15-2-1-5(13)14-9(15)19/h1-2,4,6-8,16-18H,3H2,(H2,13,14,19)/t4-,6-,7-,8+/m1/s1.
What are the key properties of 4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one?
4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one has a molecular weight of 277.23 g/mol, XLogP of -1.65, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one is sourced from PubChem (CID 155530574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).