2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one

C11H15N5O4 — CID 136931549

IUPAC2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
SMILESCOC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1CO
InChIInChI=1S/C11H15N5O4/c1-19-5-2-7(20-6(5)3-17)16-4-13-8-9(16)14-11(12)15-10(8)18/h4-7,17H,2-3H2,1H3,(H3,12,14,15,18)
InChIKeyWXKOSYAYWFJVLC-UHFFFAOYSA-N
MW281.27 g/mol
LogP-1.00
Rot. Bonds3

About 2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 136931549) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
PubChem CID136931549
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
SMILESCOC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1CO
InChIInChI=1S/C11H15N5O4/c1-19-5-2-7(20-6(5)3-17)16-4-13-8-9(16)14-11(12)15-10(8)18/h4-7,17H,2-3H2,1H3,(H3,12,14,15,18)
InChIKeyWXKOSYAYWFJVLC-UHFFFAOYSA-N
XLogP-1.00
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 135409805
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
CID 136985529
2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213098
2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136716474
2-amino-9-[(2R,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one
CID 135494503
2-amino-9-[(2R,4S,5S)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928999
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 177435882
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
2-amino-9-[(2R,4S,5S)-4-[2-[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137000288

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one (CID 136931549) is 2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one is COC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1CO.
What is the InChIKey of 2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is WXKOSYAYWFJVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-19-5-2-7(20-6(5)3-17)16-4-13-8-9(16)14-11(12)15-10(8)18/h4-7,17H,2-3H2,1H3,(H3,12,14,15,18).
What are the key properties of 2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 281.27 g/mol, XLogP of -1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136931549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).