[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate

C21H24N6O7 — CID 69199181

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCC4CC4)nc(C#N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24N6O7/c1-10(28)31-8-14-17(32-11(2)29)18(33-12(3)30)21(34-14)27-9-24-16-19(23-7-13-4-5-13)25-15(6-22)26-20(16)27/h9,13-14,17-18,21H,4-5,7-8H2,1-3H3,(H,23,25,26)/t14-,17-,18-,21-/m1/s1
InChIKeyIAIRSZLZAWMBTM-HAXDFEGKSA-N
MW472.46 g/mol
LogP0.84
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 69199181) has the molecular formula C21H24N6O7 and a molecular weight of 472.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID69199181
Molecular FormulaC21H24N6O7
Molecular Weight472.46 g/mol
Exact Mass472.17
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCC4CC4)nc(C#N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24N6O7/c1-10(28)31-8-14-17(32-11(2)29)18(33-12(3)30)21(34-14)27-9-24-16-19(23-7-13-4-5-13)25-15(6-22)26-20(16)27/h9,13-14,17-18,21H,4-5,7-8H2,1-3H3,(H,23,25,26)/t14-,17-,18-,21-/m1/s1
InChIKeyIAIRSZLZAWMBTM-HAXDFEGKSA-N
XLogP0.84
TPSA167.55 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 66911698
[3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
CID 69195945
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
CID 69197118
[3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
CID 69197121
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 69197910
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(ethylamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87730935
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane
CID 160549953
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87662480
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 11656694

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate (CID 69199181) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCC4CC4)nc(C#N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is IAIRSZLZAWMBTM-HAXDFEGKSA-N. The full InChI is InChI=1S/C21H24N6O7/c1-10(28)31-8-14-17(32-11(2)29)18(33-12(3)30)21(34-14)27-9-24-16-19(23-7-13-4-5-13)25-15(6-22)26-20(16)27/h9,13-14,17-18,21H,4-5,7-8H2,1-3H3,(H,23,25,26)/t14-,17-,18-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 472.46 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 69199181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).