[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate

C12H14N4O4 — CID 135565968

IUPAC[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C12H14N4O4/c1-7(17)19-4-8-2-3-9(20-8)16-6-15-10-11(16)13-5-14-12(10)18/h5-6,8-9H,2-4H2,1H3,(H,13,14,18)/t8-,9+/m0/s1
InChIKeyMVUMVNRFAFXMSZ-DTWKUNHWSA-N
MW278.27 g/mol
LogP0.36
Rot. Bonds3

About [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate

[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 135565968) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID135565968
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C12H14N4O4/c1-7(17)19-4-8-2-3-9(20-8)16-6-15-10-11(16)13-5-14-12(10)18/h5-6,8-9H,2-4H2,1H3,(H,13,14,18)/t8-,9+/m0/s1
InChIKeyMVUMVNRFAFXMSZ-DTWKUNHWSA-N
XLogP0.36
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210
9-[5-(aminomethyl)oxolan-2-yl]-1H-purin-6-one
CID 146312165
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
tritert-butyl 11-[5-oxo-5-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 135501267
[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate
CID 155062707
(2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135483722
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one
CID 136805617

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (CID 135565968) is [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1.
What is the InChIKey of [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is MVUMVNRFAFXMSZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-7(17)19-4-8-2-3-9(20-8)16-6-15-10-11(16)13-5-14-12(10)18/h5-6,8-9H,2-4H2,1H3,(H,13,14,18)/t8-,9+/m0/s1.
What are the key properties of [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 278.27 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 135565968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).