2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one

C13H19N5O2 — CID 135625260

IUPAC2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC2CCCC[C@@H]2CO)c(=O)[nH]1
InChIInChI=1S/C13H19N5O2/c14-13-16-11-10(12(20)17-13)15-7-18(11)5-8-3-1-2-4-9(8)6-19/h7-9,19H,1-6H2,(H3,14,16,17,20)/t8?,9-/m1/s1
InChIKeyNNUZPTLISFKQLP-YGPZHTELSA-N
MW277.33 g/mol
LogP0.50
Rot. Bonds3

About 2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one

2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one (PubChem CID 135625260) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
PubChem CID135625260
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC2CCCC[C@@H]2CO)c(=O)[nH]1
InChIInChI=1S/C13H19N5O2/c14-13-16-11-10(12(20)17-13)15-7-18(11)5-8-3-1-2-4-9(8)6-19/h7-9,19H,1-6H2,(H3,14,16,17,20)/t8?,9-/m1/s1
InChIKeyNNUZPTLISFKQLP-YGPZHTELSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate
CID 135992578
2-amino-9-[[3-(hydroxymethyl)cyclopentyl]methyl]-1H-purin-6-one
CID 135426586
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
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
[(1S,2R)-2-[(2,6-diaminopurin-9-yl)methyl]cyclopentyl]methanol
CID 102426371
2-amino-9-[[(1R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 163682461
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one
CID 136771347
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-cyclopentyl-1H-purin-6-one
CID 135408673

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one (CID 135625260) is 2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one is Nc1nc2c(ncn2CC2CCCC[C@@H]2CO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one?
The InChIKey is NNUZPTLISFKQLP-YGPZHTELSA-N. The full InChI is InChI=1S/C13H19N5O2/c14-13-16-11-10(12(20)17-13)15-7-18(11)5-8-3-1-2-4-9(8)6-19/h7-9,19H,1-6H2,(H3,14,16,17,20)/t8?,9-/m1/s1.
What are the key properties of 2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one?
2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one has a molecular weight of 277.33 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one is sourced from PubChem (CID 135625260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).