2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one

C12H19N5O3 — CID 135749844

IUPAC2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
SMILESCCCCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H19N5O3/c1-2-3-4-8(5-18)20-7-17-6-14-9-10(17)15-12(13)16-11(9)19/h6,8,18H,2-5,7H2,1H3,(H3,13,15,16,19)
InChIKeySVLKBFXMAMYMNG-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.23
Rot. Bonds7

About 2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one

2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one (PubChem CID 135749844) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
PubChem CID135749844
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
SMILESCCCCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H19N5O3/c1-2-3-4-8(5-18)20-7-17-6-14-9-10(17)15-12(13)16-11(9)19/h6,8,18H,2-5,7H2,1H3,(H3,13,15,16,19)
InChIKeySVLKBFXMAMYMNG-UHFFFAOYSA-N
XLogP0.23
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.23
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-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228
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
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid
CID 135545962
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
CID 135704742
2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 136768433

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one (CID 135749844) is 2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one is CCCCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one?
The InChIKey is SVLKBFXMAMYMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-2-3-4-8(5-18)20-7-17-6-14-9-10(17)15-12(13)16-11(9)19/h6,8,18H,2-5,7H2,1H3,(H3,13,15,16,19).
What are the key properties of 2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one?
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one has a molecular weight of 281.32 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one is sourced from PubChem (CID 135749844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).