9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one

C11H17N5O3 — CID 135829676

IUPAC9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one
SMILESCCC(CO)OCn1cnc2c(=O)[nH]c(NC)nc21
InChIInChI=1S/C11H17N5O3/c1-3-7(4-17)19-6-16-5-13-8-9(16)14-11(12-2)15-10(8)18/h5,7,17H,3-4,6H2,1-2H3,(H2,12,14,15,18)
InChIKeyWTKRYFIFIWGCPH-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.09
Rot. Bonds6

About 9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one

9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one (PubChem CID 135829676) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one
PubChem CID135829676
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one
SMILESCCC(CO)OCn1cnc2c(=O)[nH]c(NC)nc21
InChIInChI=1S/C11H17N5O3/c1-3-7(4-17)19-6-16-5-13-8-9(16)14-11(12-2)15-10(8)18/h5,7,17H,3-4,6H2,1-2H3,(H2,12,14,15,18)
InChIKeyWTKRYFIFIWGCPH-UHFFFAOYSA-N
XLogP-0.09
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-[(2-amino-6-methylpurin-9-yl)methoxy]butan-1-ol
CID 91543921
2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228
[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate
CID 167444418
9-(1,3-dihydroxypropan-2-yloxymethyl)-2-methyl-1H-purin-6-one;[3-hydroxy-2-[(2-methyl-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
CID 158366910
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
CID 173361717
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 135542231
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one
CID 137148777

Frequently Asked Questions

What is the IUPAC name of 9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one?
The IUPAC name of 9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one (CID 135829676) is 9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one.
What is the SMILES notation for 9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one?
The canonical SMILES for 9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one is CCC(CO)OCn1cnc2c(=O)[nH]c(NC)nc21.
What is the InChIKey of 9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one?
The InChIKey is WTKRYFIFIWGCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-3-7(4-17)19-6-16-5-13-8-9(16)14-11(12-2)15-10(8)18/h5,7,17H,3-4,6H2,1-2H3,(H2,12,14,15,18).
What are the key properties of 9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one?
9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one has a molecular weight of 267.29 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one is sourced from PubChem (CID 135829676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).