2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one

C13H19N5O6 — CID 136733780

IUPAC2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
SMILESCOCCO[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H19N5O6/c1-22-2-3-23-9-8(20)6(4-19)24-12(9)18-5-15-7-10(18)16-13(14)17-11(7)21/h5-6,8-9,12,19-20H,2-4H2,1H3,(H3,14,16,17,21)/t6-,8+,9-,12+/m1/s1
InChIKeyDLLBJSLIKOKFHE-LQTJEWOUSA-N
MW341.32 g/mol
LogP-2.02
Rot. Bonds6

About 2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136733780) has the molecular formula C13H19N5O6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
PubChem CID136733780
Molecular FormulaC13H19N5O6
Molecular Weight341.32 g/mol
Exact Mass341.13
IUPAC Name2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
SMILESCOCCO[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H19N5O6/c1-22-2-3-23-9-8(20)6(4-19)24-12(9)18-5-15-7-10(18)16-13(14)17-11(7)21/h5-6,8-9,12,19-20H,2-4H2,1H3,(H3,14,16,17,21)/t6-,8+,9-,12+/m1/s1
InChIKeyDLLBJSLIKOKFHE-LQTJEWOUSA-N
XLogP-2.02
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175544394
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
CID 170845327
CID 170845327
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
CID 136932920
2-amino-9-[(2R,3R,4R,5R)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137139921
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
CID 136998534

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one (CID 136733780) is 2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one is COCCO[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is DLLBJSLIKOKFHE-LQTJEWOUSA-N. The full InChI is InChI=1S/C13H19N5O6/c1-22-2-3-23-9-8(20)6(4-19)24-12(9)18-5-15-7-10(18)16-13(14)17-11(7)21/h5-6,8-9,12,19-20H,2-4H2,1H3,(H3,14,16,17,21)/t6-,8+,9-,12+/m1/s1.
What are the key properties of 2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 341.32 g/mol, XLogP of -2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136733780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).