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

C14H17N5O6 — CID 136842941

IUPAC[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OC(C)=O
InChIInChI=1S/C14H17N5O6/c1-6(20)23-4-9-8(24-7(2)21)3-10(25-9)19-5-16-11-12(19)17-14(15)18-13(11)22/h5,8-10H,3-4H2,1-2H3,(H3,15,17,18,22)/t8-,9+,10-/m1/s1
InChIKeyQZGYRDUIRRZJHS-KXUCPTDWSA-N
MW351.32 g/mol
LogP-0.52
Rot. Bonds4

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

[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 136842941) has the molecular formula C14H17N5O6 and a molecular weight of 351.32 g/mol. Its IUPAC name is [(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID136842941
Molecular FormulaC14H17N5O6
Molecular Weight351.32 g/mol
Exact Mass351.12
IUPAC Name[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OC(C)=O
InChIInChI=1S/C14H17N5O6/c1-6(20)23-4-9-8(24-7(2)21)3-10(25-9)19-5-16-11-12(19)17-14(15)18-13(11)22/h5,8-10H,3-4H2,1-2H3,(H3,15,17,18,22)/t8-,9+,10-/m1/s1
InChIKeyQZGYRDUIRRZJHS-KXUCPTDWSA-N
XLogP-0.52
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 144545342
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 135409805
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 135530631
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
[(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,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
[(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 [(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (CID 136842941) is [(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is QZGYRDUIRRZJHS-KXUCPTDWSA-N. The full InChI is InChI=1S/C14H17N5O6/c1-6(20)23-4-9-8(24-7(2)21)3-10(25-9)19-5-16-11-12(19)17-14(15)18-13(11)22/h5,8-10H,3-4H2,1-2H3,(H3,15,17,18,22)/t8-,9+,10-/m1/s1.
What are the key properties of [(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 351.32 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 136842941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).