4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C10H13ClFN3O4 — CID 118878411

IUPAC4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@](CO)(CF)[C@@H](O)[C@@H]2Cl)c(=O)n1
InChIInChI=1S/C10H13ClFN3O4/c11-6-7(17)10(3-12,4-16)19-8(6)15-2-1-5(13)14-9(15)18/h1-2,6-8,16-17H,3-4H2,(H2,13,14,18)/t6-,7-,8+,10+/m0/s1
InChIKeyDYHIEHSKPYBRBC-QHOPCYEYSA-N
MW293.68 g/mol
LogP-0.98
Rot. Bonds3

About 4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 118878411) has the molecular formula C10H13ClFN3O4 and a molecular weight of 293.68 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID118878411
Molecular FormulaC10H13ClFN3O4
Molecular Weight293.68 g/mol
Exact Mass293.06
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@](CO)(CF)[C@@H](O)[C@@H]2Cl)c(=O)n1
InChIInChI=1S/C10H13ClFN3O4/c11-6-7(17)10(3-12,4-16)19-8(6)15-2-1-5(13)14-9(15)18/h1-2,6-8,16-17H,3-4H2,(H2,13,14,18)/t6-,7-,8+,10+/m0/s1
InChIKeyDYHIEHSKPYBRBC-QHOPCYEYSA-N
XLogP-0.98
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[(2R,3S,4S,5R)-3-ethynyl-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 121429161
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
CID 175676116
4-amino-1-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 123389175
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 163968388
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(1-fluoroethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,4R,5R)-3-chloro-5-(1-fluoroethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-5-(methylsulfanylmethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 162063096
4-amino-1-[(2R,3R,4R,5R)-3-chloro-5-(chloromethyl)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one
CID 126759285
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 123858985

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 118878411) is 4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@@](CO)(CF)[C@@H](O)[C@@H]2Cl)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is DYHIEHSKPYBRBC-QHOPCYEYSA-N. The full InChI is InChI=1S/C10H13ClFN3O4/c11-6-7(17)10(3-12,4-16)19-8(6)15-2-1-5(13)14-9(15)18/h1-2,6-8,16-17H,3-4H2,(H2,13,14,18)/t6-,7-,8+,10+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 293.68 g/mol, XLogP of -0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5R)-3-chloro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 118878411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).