[(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate

C20H24N6O9 — CID 22869883

IUPAC[(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1nc(NC(C)=O)c2[nH]c(C3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)nc2n1
InChIInChI=1S/C20H24N6O9/c1-7(27)21-17-13-18(26-20(25-17)22-8(2)28)24-19(23-13)16-15(34-11(5)31)14(33-10(4)30)12(35-16)6-32-9(3)29/h12,14-16H,6H2,1-5H3,(H3,21,22,23,24,25,26,27,28)/t12-,14-,15-,16?/m1/s1
InChIKeyUGEXEDMSRJXGHO-KCMBKRDQSA-N
MW492.45 g/mol
LogP0.14
Rot. Bonds7

About [(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate (PubChem CID 22869883) has the molecular formula C20H24N6O9 and a molecular weight of 492.45 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate
PubChem CID22869883
Molecular FormulaC20H24N6O9
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name[(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1nc(NC(C)=O)c2[nH]c(C3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)nc2n1
InChIInChI=1S/C20H24N6O9/c1-7(27)21-17-13-18(26-20(25-17)22-8(2)28)24-19(23-13)16-15(34-11(5)31)14(33-10(4)30)12(35-16)6-32-9(3)29/h12,14-16H,6H2,1-5H3,(H3,21,22,23,24,25,26,27,28)/t12-,14-,15-,16?/m1/s1
InChIKeyUGEXEDMSRJXGHO-KCMBKRDQSA-N
XLogP0.14
TPSA200.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S)-3,4-diacetyloxy-5-(2-amino-6-azido-7H-purin-8-yl)oxolan-2-yl]methyl acetate
CID 22869886
[(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 171569347
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate
CID 2802089
methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
CID 540545
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 11656694
[(2R,3R,4S)-3,4-diacetyloxy-5-[(2-fluoro-7H-purin-6-yl)amino]oxolan-2-yl]methyl acetate
CID 22869876
[(2R,3R,4R)-3,4-diacetyloxy-5-(4-carbamoyl-1,3-selenazol-2-yl)oxolan-2-yl]methyl acetate
CID 88733488
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate
CID 86731923
[(2R,3R,4R,5R)-5-(5-acetamido-2-oxo-7-propan-2-yloxy-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 68563172

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate (CID 22869883) is [(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate is CC(=O)Nc1nc(NC(C)=O)c2[nH]c(C3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)nc2n1.
What is the InChIKey of [(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate?
The InChIKey is UGEXEDMSRJXGHO-KCMBKRDQSA-N. The full InChI is InChI=1S/C20H24N6O9/c1-7(27)21-17-13-18(26-20(25-17)22-8(2)28)24-19(23-13)16-15(34-11(5)31)14(33-10(4)30)12(35-16)6-32-9(3)29/h12,14-16H,6H2,1-5H3,(H3,21,22,23,24,25,26,27,28)/t12-,14-,15-,16?/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate has a molecular weight of 492.45 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 22869883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).