3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C11H15N5O2 — CID 136865363

IUPAC3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2C[C@H]1CCC[C@@H]1CO
InChIInChI=1S/C11H15N5O2/c17-5-8-3-1-2-7(8)4-16-10-9(14-15-16)11(18)13-6-12-10/h6-8,17H,1-5H2,(H,12,13,18)/t7-,8-/m1/s1
InChIKeyMIYASFWBLWKRDQ-HTQZYQBOSA-N
MW249.27 g/mol
LogP-0.08
Rot. Bonds3

About 3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136865363) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136865363
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c1nnn2C[C@H]1CCC[C@@H]1CO
InChIInChI=1S/C11H15N5O2/c17-5-8-3-1-2-7(8)4-16-10-9(14-15-16)11(18)13-6-12-10/h6-8,17H,1-5H2,(H,12,13,18)/t7-,8-/m1/s1
InChIKeyMIYASFWBLWKRDQ-HTQZYQBOSA-N
XLogP-0.08
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137198958
3-[(1R,2R,3R,4S)-2,3,4-tris(hydroxymethyl)cyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135993348
3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135443816
3-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136772740
3-[(1R,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-5-methylidenecyclopentyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 156787208
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
CID 135625260
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
5-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
CID 136956879
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746838
3-tert-butyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 146312179

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136865363) is 3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2c1nnn2C[C@H]1CCC[C@@H]1CO.
What is the InChIKey of 3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MIYASFWBLWKRDQ-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H15N5O2/c17-5-8-3-1-2-7(8)4-16-10-9(14-15-16)11(18)13-6-12-10/h6-8,17H,1-5H2,(H,12,13,18)/t7-,8-/m1/s1.
What are the key properties of 3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 249.27 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-(hydroxymethyl)cyclopentyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136865363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).