[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate

C14H15Cl2N5O8S — CID 10480462

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-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]1n1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C14H15Cl2N5O8S/c1-5(22)27-9-7(3-26-30(17,24)25)29-13(10(9)28-6(2)23)21-4-18-8-11(15)19-14(16)20-12(8)21/h4,7,9-10,13H,3H2,1-2H3,(H2,17,24,25)/t7-,9-,10-,13-/m1/s1
InChIKeyWKIJZHNSOZFTJH-QYVSTXNMSA-N
MW484.27 g/mol
LogP0.11
Rot. Bonds6

About [(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate (PubChem CID 10480462) has the molecular formula C14H15Cl2N5O8S and a molecular weight of 484.27 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
PubChem CID10480462
Molecular FormulaC14H15Cl2N5O8S
Molecular Weight484.27 g/mol
Exact Mass483.00
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-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]1n1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C14H15Cl2N5O8S/c1-5(22)27-9-7(3-26-30(17,24)25)29-13(10(9)28-6(2)23)21-4-18-8-11(15)19-14(16)20-12(8)21/h4,7,9-10,13H,3H2,1-2H3,(H2,17,24,25)/t7-,9-,10-,13-/m1/s1
InChIKeyWKIJZHNSOZFTJH-QYVSTXNMSA-N
XLogP0.11
TPSA174.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.27
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(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)-4-acetyloxy-5-(2-chloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate
CID 11744454
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
CID 124925217
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 174178643
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(ethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10950044
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(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
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate (CID 10480462) is [(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-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]1n1cnc2c(Cl)nc(Cl)nc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is WKIJZHNSOZFTJH-QYVSTXNMSA-N. The full InChI is InChI=1S/C14H15Cl2N5O8S/c1-5(22)27-9-7(3-26-30(17,24)25)29-13(10(9)28-6(2)23)21-4-18-8-11(15)19-14(16)20-12(8)21/h4,7,9-10,13H,3H2,1-2H3,(H2,17,24,25)/t7-,9-,10-,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 484.27 g/mol, XLogP of 0.11, 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-(2,6-dichloropurin-9-yl)-2-(sulfamoyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 10480462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).