2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one

C13H19N5O2 — CID 135993345

IUPAC2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one
SMILESCC1(C)C(CO)CC1Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H19N5O2/c1-13(2)7(3-8(13)5-19)4-18-6-15-9-10(18)16-12(14)17-11(9)20/h6-8,19H,3-5H2,1-2H3,(H3,14,16,17,20)
InChIKeyRCLVVIKNOUZNSQ-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.36
Rot. Bonds3

About 2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one

2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one (PubChem CID 135993345) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one
PubChem CID135993345
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one
SMILESCC1(C)C(CO)CC1Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H19N5O2/c1-13(2)7(3-8(13)5-19)4-18-6-15-9-10(18)16-12(14)17-11(9)20/h6-8,19H,3-5H2,1-2H3,(H3,14,16,17,20)
InChIKeyRCLVVIKNOUZNSQ-UHFFFAOYSA-N
XLogP0.36
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135456716
2-amino-9-[[3-(hydroxymethyl)cyclopentyl]methyl]-1H-purin-6-one
CID 135426586
2-amino-9-[[(1R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 163682461
2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
CID 135625260
2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 135856504
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
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-octyl-1H-purin-6-one
CID 135415590

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one (CID 135993345) is 2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one is CC1(C)C(CO)CC1Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one?
The InChIKey is RCLVVIKNOUZNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-13(2)7(3-8(13)5-19)4-18-6-15-9-10(18)16-12(14)17-11(9)20/h6-8,19H,3-5H2,1-2H3,(H3,14,16,17,20).
What are the key properties of 2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one?
2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one has a molecular weight of 277.33 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one is sourced from PubChem (CID 135993345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).