[(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate

C14H16ClN5O8S — CID 11744454

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COS(N)(=O)=O)O[C@H]1n1cnc2cnc(Cl)nc21
InChIInChI=1S/C14H16ClN5O8S/c1-6(21)26-10-9(4-25-29(16,23)24)28-13(11(10)27-7(2)22)20-5-18-8-3-17-14(15)19-12(8)20/h3,5,9-11,13H,4H2,1-2H3,(H2,16,23,24)/t9-,10-,11-,13-/m1/s1
InChIKeyKZKZMQNGCWNABC-PRULPYPASA-N
MW449.83 g/mol
LogP-0.54
Rot. Bonds6

About [(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate (PubChem CID 11744454) has the molecular formula C14H16ClN5O8S and a molecular weight of 449.83 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
PubChem CID11744454
Molecular FormulaC14H16ClN5O8S
Molecular Weight449.83 g/mol
Exact Mass449.04
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COS(N)(=O)=O)O[C@H]1n1cnc2cnc(Cl)nc21
InChIInChI=1S/C14H16ClN5O8S/c1-6(21)26-10-9(4-25-29(16,23)24)28-13(11(10)27-7(2)22)20-5-18-8-3-17-14(15)19-12(8)20/h3,5,9-11,13H,4H2,1-2H3,(H2,16,23,24)/t9-,10-,11-,13-/m1/s1
InChIKeyKZKZMQNGCWNABC-PRULPYPASA-N
XLogP-0.54
TPSA174.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.83
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
CID 10480462
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-4-acetyloxy-2-(cyclopropyloxymethyl)-5-(2,6-dichloropurin-9-yl)oxolan-3-yl] acetate
CID 11113065
[(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)-3,4-diacetyloxy-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-bromo-7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 155374716
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 174178643
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate (CID 11744454) is [(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COS(N)(=O)=O)O[C@H]1n1cnc2cnc(Cl)nc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is KZKZMQNGCWNABC-PRULPYPASA-N. The full InChI is InChI=1S/C14H16ClN5O8S/c1-6(21)26-10-9(4-25-29(16,23)24)28-13(11(10)27-7(2)22)20-5-18-8-3-17-14(15)19-12(8)20/h3,5,9-11,13H,4H2,1-2H3,(H2,16,23,24)/t9-,10-,11-,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 449.83 g/mol, XLogP of -0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 11744454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).