[(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate

C23H24N6O8 — CID 137104215

IUPAC[(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(/N=N/c3ccccc3)nc3c(=O)[nH]c(C)nc32)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H24N6O8/c1-11-24-20-17(21(33)25-11)26-23(28-27-15-8-6-5-7-9-15)29(20)22-19(36-14(4)32)18(35-13(3)31)16(37-22)10-34-12(2)30/h5-9,16,18-19,22H,10H2,1-4H3,(H,24,25,33)/b28-27+/t16-,18?,19+,22-/m1/s1
InChIKeyVDAWQVQDVXXOKY-OSOCCNEGSA-N
MW512.48 g/mol
LogP2.17
Rot. Bonds7

About [(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate

[(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 137104215) has the molecular formula C23H24N6O8 and a molecular weight of 512.48 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID137104215
Molecular FormulaC23H24N6O8
Molecular Weight512.48 g/mol
Exact Mass512.17
IUPAC Name[(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(/N=N/c3ccccc3)nc3c(=O)[nH]c(C)nc32)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H24N6O8/c1-11-24-20-17(21(33)25-11)26-23(28-27-15-8-6-5-7-9-15)29(20)22-19(36-14(4)32)18(35-13(3)31)16(37-22)10-34-12(2)30/h5-9,16,18-19,22H,10H2,1-4H3,(H,24,25,33)/b28-27+/t16-,18?,19+,22-/m1/s1
InChIKeyVDAWQVQDVXXOKY-OSOCCNEGSA-N
XLogP2.17
TPSA176.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-ethylphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 160631403
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[8-[(4-methoxyphenyl)diazenyl]-2-(methylideneamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 158093803
[3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate
CID 23423402
[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate
CID 137003177
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135462433
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate
CID 134914534
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-8-methylpurine-2-carboxylic acid
CID 69019679
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate
CID 11014678
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 135446045
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67462746
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
CID 86633130

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate (CID 137104215) is [(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(/N=N/c3ccccc3)nc3c(=O)[nH]c(C)nc32)[C@@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is VDAWQVQDVXXOKY-OSOCCNEGSA-N. The full InChI is InChI=1S/C23H24N6O8/c1-11-24-20-17(21(33)25-11)26-23(28-27-15-8-6-5-7-9-15)29(20)22-19(36-14(4)32)18(35-13(3)31)16(37-22)10-34-12(2)30/h5-9,16,18-19,22H,10H2,1-4H3,(H,24,25,33)/b28-27+/t16-,18?,19+,22-/m1/s1.
What are the key properties of [(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
[(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 512.48 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 137104215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).