1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one

C12H16FN3O6 — CID 57110454

IUPAC1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESCC(=O)[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(N)nc1=O
InChIInChI=1S/C12H16FN3O6/c1-4(18)7-9(20)8(19)6(3-17)22-11(7)16-2-5(13)10(14)15-12(16)21/h2,6-9,11,17,19-20H,3H2,1H3,(H2,14,15,21)/t6-,7+,8+,9-,11-/m1/s1
InChIKeyUMTMJFLTDLJMCX-KJFVXYAMSA-N
MW317.27 g/mol
LogP-2.22
Rot. Bonds3

About 1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one

1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one (PubChem CID 57110454) has the molecular formula C12H16FN3O6 and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one
PubChem CID57110454
Molecular FormulaC12H16FN3O6
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESCC(=O)[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(N)nc1=O
InChIInChI=1S/C12H16FN3O6/c1-4(18)7-9(20)8(19)6(3-17)22-11(7)16-2-5(13)10(14)15-12(16)21/h2,6-9,11,17,19-20H,3H2,1H3,(H2,14,15,21)/t6-,7+,8+,9-,11-/m1/s1
InChIKeyUMTMJFLTDLJMCX-KJFVXYAMSA-N
XLogP-2.22
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
CID 70465932
(2R,3R,4S,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 54260456
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70562905
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
The IUPAC name of 1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one (CID 57110454) is 1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
The canonical SMILES for 1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one is CC(=O)[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(N)nc1=O.
What is the InChIKey of 1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
The InChIKey is UMTMJFLTDLJMCX-KJFVXYAMSA-N. The full InChI is InChI=1S/C12H16FN3O6/c1-4(18)7-9(20)8(19)6(3-17)22-11(7)16-2-5(13)10(14)15-12(16)21/h2,6-9,11,17,19-20H,3H2,1H3,(H2,14,15,21)/t6-,7+,8+,9-,11-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one has a molecular weight of 317.27 g/mol, XLogP of -2.22, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one is sourced from PubChem (CID 57110454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).