2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one

C12H16N4O2 — CID 170975337

IUPAC2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one
SMILESCc1nc2c(ncn2C2CCCC(C)O2)c(=O)[nH]1
InChIInChI=1S/C12H16N4O2/c1-7-4-3-5-9(18-7)16-6-13-10-11(16)14-8(2)15-12(10)17/h6-7,9H,3-5H2,1-2H3,(H,14,15,17)
InChIKeyCFZWQISDQWNDIH-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.52
Rot. Bonds1

About 2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one

2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one (PubChem CID 170975337) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one.

Molecular Properties

Compound Name2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one
PubChem CID170975337
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one
SMILESCc1nc2c(ncn2C2CCCC(C)O2)c(=O)[nH]1
InChIInChI=1S/C12H16N4O2/c1-7-4-3-5-9(18-7)16-6-13-10-11(16)14-8(2)15-12(10)17/h6-7,9H,3-5H2,1-2H3,(H,14,15,17)
InChIKeyCFZWQISDQWNDIH-UHFFFAOYSA-N
XLogP1.52
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
9-(6-methyloxan-2-yl)purin-6-amine
CID 91511498
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 137282430
9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136931460
3-(5-methyloxolan-2-yl)-6H-imidazo[4,5-d]pyridazin-7-one
CID 134398103
9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 158497283
9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one
CID 136644239
2-amino-9-[(2R,5S)-5-(hydrazinylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213095
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136509460
CID 167637273
CID 167637273
9-[(1R,3R,4R,7R)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
CID 136931458
2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155804012

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one?
The IUPAC name of 2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one (CID 170975337) is 2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one.
What is the SMILES notation for 2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one?
The canonical SMILES for 2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one is Cc1nc2c(ncn2C2CCCC(C)O2)c(=O)[nH]1.
What is the InChIKey of 2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one?
The InChIKey is CFZWQISDQWNDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7-4-3-5-9(18-7)16-6-13-10-11(16)14-8(2)15-12(10)17/h6-7,9H,3-5H2,1-2H3,(H,14,15,17).
What are the key properties of 2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one?
2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one has a molecular weight of 248.29 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-(6-methyloxan-2-yl)-1H-purin-6-one is sourced from PubChem (CID 170975337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).