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

C12H18N6O2 — CID 135456716

IUPAC5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC1(C)[C@H](CO)C[C@@H]1Cn1nnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H18N6O2/c1-12(2)6(3-7(12)5-19)4-18-9-8(16-17-18)10(20)15-11(13)14-9/h6-7,19H,3-5H2,1-2H3,(H3,13,14,15,20)/t6-,7+/m1/s1
InChIKeyVRNOVOFDDDOBOE-RQJHMYQMSA-N
MW278.32 g/mol
LogP-0.25
Rot. Bonds3

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

5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135456716) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135456716
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC1(C)[C@H](CO)C[C@@H]1Cn1nnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H18N6O2/c1-12(2)6(3-7(12)5-19)4-18-9-8(16-17-18)10(20)15-11(13)14-9/h6-7,19H,3-5H2,1-2H3,(H3,13,14,15,20)/t6-,7+/m1/s1
InChIKeyVRNOVOFDDDOBOE-RQJHMYQMSA-N
XLogP-0.25
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one
CID 135993345
5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136670809
5-amino-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135845096
2-amino-9-[(1R,2R,3R)-2-hydroxy-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468004
2-amino-9-[(1R,2S,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135445960
2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468005
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 166559481
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
2-amino-9-[[(1R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 163682461
2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid
CID 135435074
5-amino-3-[(2R,3R,5S)-3-hydroxy-5-[(E)-prop-1-enyl]oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 143737203
5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid
CID 135528661

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135456716) is 5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC1(C)[C@H](CO)C[C@@H]1Cn1nnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VRNOVOFDDDOBOE-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-12(2)6(3-7(12)5-19)4-18-9-8(16-17-18)10(20)15-11(13)14-9/h6-7,19H,3-5H2,1-2H3,(H3,13,14,15,20)/t6-,7+/m1/s1.
What are the key properties of 5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 278.32 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135456716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).