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

C13H20N6O2 — CID 136670809

IUPAC5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC1(C)[C@H](CCCO)C[C@@H]1n1nnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H20N6O2/c1-13(2)7(4-3-5-20)6-8(13)19-10-9(17-18-19)11(21)16-12(14)15-10/h7-8,20H,3-6H2,1-2H3,(H3,14,15,16,21)/t7-,8+/m1/s1
InChIKeyGOOFAEIPCMVHFQ-SFYZADRCSA-N
MW292.34 g/mol
LogP0.46
Rot. Bonds4

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

5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136670809) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136670809
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC1(C)[C@H](CCCO)C[C@@H]1n1nnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H20N6O2/c1-13(2)7(4-3-5-20)6-8(13)19-10-9(17-18-19)11(21)16-12(14)15-10/h7-8,20H,3-6H2,1-2H3,(H3,14,15,16,21)/t7-,8+/m1/s1
InChIKeyGOOFAEIPCMVHFQ-SFYZADRCSA-N
XLogP0.46
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135456716
5-amino-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135845096
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-[(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
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
2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468005
2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one
CID 135993345
5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid
CID 135528661
[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135421946
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 173492772

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136670809) is 5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC1(C)[C@H](CCCO)C[C@@H]1n1nnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GOOFAEIPCMVHFQ-SFYZADRCSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-13(2)7(4-3-5-20)6-8(13)19-10-9(17-18-19)11(21)16-12(14)15-10/h7-8,20H,3-6H2,1-2H3,(H3,14,15,16,21)/t7-,8+/m1/s1.
What are the key properties of 5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-amino-3-[(1S,3R)-3-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 292.34 g/mol, XLogP of 0.46, 4 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-(3-hydroxypropyl)-2,2-dimethylcyclobutyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136670809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).