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

C11H14ClN3O4 — CID 87921528

IUPAC4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1C=CCl
InChIInChI=1S/C11H14ClN3O4/c12-2-1-6-4-15(11(18)14-10(6)13)9-3-7(17)8(5-16)19-9/h1-2,4,7-9,16-17H,3,5H2,(H2,13,14,18)/t7-,8+,9-/m1/s1
InChIKeyDCWUQHLHCBQOAM-HRDYMLBCSA-N
MW287.70 g/mol
LogP-0.32
Rot. Bonds3

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

4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 87921528) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is 4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID87921528
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Name4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1C=CCl
InChIInChI=1S/C11H14ClN3O4/c12-2-1-6-4-15(11(18)14-10(6)13)9-3-7(17)8(5-16)19-9/h1-2,4,7-9,16-17H,3,5H2,(H2,13,14,18)/t7-,8+,9-/m1/s1
InChIKeyDCWUQHLHCBQOAM-HRDYMLBCSA-N
XLogP-0.32
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 57076811
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide
CID 70956271
4-amino-5-[(E)-2-cyclopropylethenyl]-1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 157479702
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985
4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 74433123
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 87921528) is 4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1C=CCl.
What is the InChIKey of 4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is DCWUQHLHCBQOAM-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H14ClN3O4/c12-2-1-6-4-15(11(18)14-10(6)13)9-3-7(17)8(5-16)19-9/h1-2,4,7-9,16-17H,3,5H2,(H2,13,14,18)/t7-,8+,9-/m1/s1.
What are the key properties of 4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 287.70 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 87921528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).