2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid

C11H15N3O6 — CID 54053326

IUPAC2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
SMILESNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CC(=O)O
InChIInChI=1S/C11H15N3O6/c12-10-5(1-9(17)18)3-14(11(19)13-10)8-2-6(16)7(4-15)20-8/h3,6-8,15-16H,1-2,4H2,(H,17,18)(H2,12,13,19)/t6-,7+,8+/m0/s1
InChIKeyLUMJBGWIXYXTCB-XLPZGREQSA-N
MW285.26 g/mol
LogP-1.91
Rot. Bonds4

About 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid

2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 54053326) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
PubChem CID54053326
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
SMILESNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CC(=O)O
InChIInChI=1S/C11H15N3O6/c12-10-5(1-9(17)18)3-14(11(19)13-10)8-2-6(16)7(4-15)20-8/h3,6-8,15-16H,1-2,4H2,(H,17,18)(H2,12,13,19)/t6-,7+,8+/m0/s1
InChIKeyLUMJBGWIXYXTCB-XLPZGREQSA-N
XLogP-1.91
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid with MolForge

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Related Compounds

4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10519531
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one
CID 57123438
4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 66718239
4-amino-5-(2-aminoethylsulfanylmethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 77175640
5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-6-deuterio-5-[dideuterio(hydroxy)methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71749132
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
5-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-4-methylpent-3-enenitrile
CID 57276668
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid (CID 54053326) is 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid is Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CC(=O)O.
What is the InChIKey of 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is LUMJBGWIXYXTCB-XLPZGREQSA-N. The full InChI is InChI=1S/C11H15N3O6/c12-10-5(1-9(17)18)3-14(11(19)13-10)8-2-6(16)7(4-15)20-8/h3,6-8,15-16H,1-2,4H2,(H,17,18)(H2,12,13,19)/t6-,7+,8+/m0/s1.
What are the key properties of 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid?
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 285.26 g/mol, XLogP of -1.91, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 54053326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).