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

C16H19N3O4 — CID 10519531

IUPAC4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cc1ccccc1
InChIInChI=1S/C16H19N3O4/c17-15-11(6-10-4-2-1-3-5-10)8-19(16(22)18-15)14-7-12(21)13(9-20)23-14/h1-5,8,12-14,20-21H,6-7,9H2,(H2,17,18,22)/t12-,13+,14+/m0/s1
InChIKeyMMKMMTKGDOGBGN-BFHYXJOUSA-N
MW317.34 g/mol
LogP0.06
Rot. Bonds4

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

4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 10519531) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID10519531
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cc1ccccc1
InChIInChI=1S/C16H19N3O4/c17-15-11(6-10-4-2-1-3-5-10)8-19(16(22)18-15)14-7-12(21)13(9-20)23-14/h1-5,8,12-14,20-21H,6-7,9H2,(H2,17,18,22)/t12-,13+,14+/m0/s1
InChIKeyMMKMMTKGDOGBGN-BFHYXJOUSA-N
XLogP0.06
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one
CID 57123438
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
4-amino-5-(2-hydroxyethylsulfanylmethyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 66718239
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 174798440
4-amino-5-(2-aminoethylsulfanylmethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 77175640
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-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
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
5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 10519531) is 4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cc1ccccc1.
What is the InChIKey of 4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is MMKMMTKGDOGBGN-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H19N3O4/c17-15-11(6-10-4-2-1-3-5-10)8-19(16(22)18-15)14-7-12(21)13(9-20)23-14/h1-5,8,12-14,20-21H,6-7,9H2,(H2,17,18,22)/t12-,13+,14+/m0/s1.
What are the key properties of 4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 317.34 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 10519531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).