8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one

C13H17ClN4O4 — CID 10830168

IUPAC8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one
SMILESCc1nc2c(CCCl)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)n2n1
InChIInChI=1S/C13H17ClN4O4/c1-7-15-12-8(2-3-14)5-17(13(21)18(12)16-7)11-4-9(20)10(6-19)22-11/h5,9-11,19-20H,2-4,6H2,1H3/t9-,10+,11+/m0/s1
InChIKeyNJKYSMFSJVFRBO-HBNTYKKESA-N
MW328.76 g/mol
LogP-0.38
Rot. Bonds4

About 8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one

8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one (PubChem CID 10830168) has the molecular formula C13H17ClN4O4 and a molecular weight of 328.76 g/mol. Its IUPAC name is 8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one.

Molecular Properties

Compound Name8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one
PubChem CID10830168
Molecular FormulaC13H17ClN4O4
Molecular Weight328.76 g/mol
Exact Mass328.09
IUPAC Name8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one
SMILESCc1nc2c(CCCl)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)n2n1
InChIInChI=1S/C13H17ClN4O4/c1-7-15-12-8(2-3-14)5-17(13(21)18(12)16-7)11-4-9(20)10(6-19)22-11/h5,9-11,19-20H,2-4,6H2,1H3/t9-,10+,11+/m0/s1
InChIKeyNJKYSMFSJVFRBO-HBNTYKKESA-N
XLogP-0.38
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one
CID 175677114
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid
CID 174389603
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
2-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-4-one
CID 11107495
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-pyrrolidin-1-ylpyrimidin-2-one
CID 165413697
6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylimidazo[1,2-c]pyrimidin-5-one
CID 135393654
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one?
The IUPAC name of 8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one (CID 10830168) is 8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one.
What is the SMILES notation for 8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one?
The canonical SMILES for 8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one is Cc1nc2c(CCCl)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)n2n1.
What is the InChIKey of 8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one?
The InChIKey is NJKYSMFSJVFRBO-HBNTYKKESA-N. The full InChI is InChI=1S/C13H17ClN4O4/c1-7-15-12-8(2-3-14)5-17(13(21)18(12)16-7)11-4-9(20)10(6-19)22-11/h5,9-11,19-20H,2-4,6H2,1H3/t9-,10+,11+/m0/s1.
What are the key properties of 8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one?
8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one has a molecular weight of 328.76 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethyl)-6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-one is sourced from PubChem (CID 10830168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).