[7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate

C13H18N6O3 — CID 70686816

IUPAC[7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate
SMILESCC(=O)OCc1nc(N)c2nnn(CC3CCCCO3)c2n1
InChIInChI=1S/C13H18N6O3/c1-8(20)22-7-10-15-12(14)11-13(16-10)19(18-17-11)6-9-4-2-3-5-21-9/h9H,2-7H2,1H3,(H2,14,15,16)
InChIKeyHLSZERMYGYJVMS-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.44
Rot. Bonds4

About [7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate

[7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate (PubChem CID 70686816) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is [7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate.

Molecular Properties

Compound Name[7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate
PubChem CID70686816
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name[7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate
SMILESCC(=O)OCc1nc(N)c2nnn(CC3CCCCO3)c2n1
InChIInChI=1S/C13H18N6O3/c1-8(20)22-7-10-15-12(14)11-13(16-10)19(18-17-11)6-9-4-2-3-5-21-9/h9H,2-7H2,1H3,(H2,14,15,16)
InChIKeyHLSZERMYGYJVMS-UHFFFAOYSA-N
XLogP0.44
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 70695147
5-cyclopropyl-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 70697189
5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid
CID 103121895
1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid
CID 62055419
5-cyclopropyl-3-[[(2R)-4-(pyrimidin-2-ylmethyl)morpholin-2-yl]methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 70684651
ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate
CID 167774944
1-[1-(oxan-2-ylmethyl)tetrazol-5-yl]ethanamine
CID 103085687
5-(oxan-2-yl)pentyl acetate
CID 66871710
3-[[(2S)-oxolan-2-yl]methyl]-4H-triazolo[4,5-d]pyrimidine-5,7-dione
CID 137138260
3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 15160554
4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline
CID 55014530
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230

Frequently Asked Questions

What is the IUPAC name of [7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate?
The IUPAC name of [7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate (CID 70686816) is [7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate.
What is the SMILES notation for [7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate?
The canonical SMILES for [7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate is CC(=O)OCc1nc(N)c2nnn(CC3CCCCO3)c2n1.
What is the InChIKey of [7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate?
The InChIKey is HLSZERMYGYJVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-8(20)22-7-10-15-12(14)11-13(16-10)19(18-17-11)6-9-4-2-3-5-21-9/h9H,2-7H2,1H3,(H2,14,15,16).
What are the key properties of [7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate?
[7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate has a molecular weight of 306.33 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-3-(oxan-2-ylmethyl)triazolo[4,5-d]pyrimidin-5-yl]methyl acetate is sourced from PubChem (CID 70686816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).