[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate

C14H17N5O7 — CID 135870977

IUPAC[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](CO)OC(n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)=O
InChIInChI=1S/C14H17N5O7/c1-5(21)24-9-7(3-20)26-13(10(9)25-6(2)22)19-4-16-8-11(19)17-14(15)18-12(8)23/h4,7,9-10,13,20H,3H2,1-2H3,(H3,15,17,18,23)/t7-,9-,10-,13?/m1/s1
InChIKeyMESNVKGXLMWATF-RJNFYWFKSA-N
MW367.32 g/mol
LogP-1.55
Rot. Bonds4

About [(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 135870977) has the molecular formula C14H17N5O7 and a molecular weight of 367.32 g/mol. Its IUPAC name is [(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID135870977
Molecular FormulaC14H17N5O7
Molecular Weight367.32 g/mol
Exact Mass367.11
IUPAC Name[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](CO)OC(n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)=O
InChIInChI=1S/C14H17N5O7/c1-5(21)24-9-7(3-20)26-13(10(9)25-6(2)22)19-4-16-8-11(19)17-14(15)18-12(8)23/h4,7,9-10,13,20H,3H2,1-2H3,(H3,15,17,18,23)/t7-,9-,10-,13?/m1/s1
InChIKeyMESNVKGXLMWATF-RJNFYWFKSA-N
XLogP-1.55
TPSA171.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.32
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phenylsulfanylmethyl)oxolan-3-yl] acetate
CID 135485610
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
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
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136736177
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;N-methylacetamide
CID 175693805
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137293470
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate (CID 135870977) is [(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](CO)OC(n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is MESNVKGXLMWATF-RJNFYWFKSA-N. The full InChI is InChI=1S/C14H17N5O7/c1-5(21)24-9-7(3-20)26-13(10(9)25-6(2)22)19-4-16-8-11(19)17-14(15)18-12(8)23/h4,7,9-10,13,20H,3H2,1-2H3,(H3,15,17,18,23)/t7-,9-,10-,13?/m1/s1.
What are the key properties of [(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 367.32 g/mol, XLogP of -1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 135870977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).