2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one

C11H13N5O2 — CID 136771347

IUPAC2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2CC2CCC=CO2)c(=O)[nH]1
InChIInChI=1S/C11H13N5O2/c12-11-14-9-8(10(17)15-11)13-6-16(9)5-7-3-1-2-4-18-7/h2,4,6-7H,1,3,5H2,(H3,12,14,15,17)
InChIKeyHWRCDODLNBAZGY-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.39
Rot. Bonds2

About 2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one

2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one (PubChem CID 136771347) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one
PubChem CID136771347
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2CC2CCC=CO2)c(=O)[nH]1
InChIInChI=1S/C11H13N5O2/c12-11-14-9-8(10(17)15-11)13-6-16(9)5-7-3-1-2-4-18-7/h2,4,6-7H,1,3,5H2,(H3,12,14,15,17)
InChIKeyHWRCDODLNBAZGY-UHFFFAOYSA-N
XLogP0.39
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-[[3-(hydroxymethyl)cyclopentyl]methyl]-1H-purin-6-one
CID 135426586
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
CID 135625260
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(3-aminoprop-2-enyl)-1H-purin-6-one
CID 173024562
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 135856504
2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one
CID 135993345
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one (CID 136771347) is 2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one is Nc1nc2c(ncn2CC2CCC=CO2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one?
The InChIKey is HWRCDODLNBAZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-11-14-9-8(10(17)15-11)13-6-16(9)5-7-3-1-2-4-18-7/h2,4,6-7H,1,3,5H2,(H3,12,14,15,17).
What are the key properties of 2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one?
2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one has a molecular weight of 247.26 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one is sourced from PubChem (CID 136771347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).