[6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium

C23H33FN7O7S+ — CID 87366406

IUPAC[6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium
SMILESCC[N+](CC)(CC)N1C=Nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)c3ccccc3F)C(O)C2O)C1N
InChIInChI=1S/C23H32FN7O7S/c1-4-31(5-2,6-3)30-13-27-21-17(20(30)25)26-12-29(21)23-19(33)18(32)16(38-23)11-37-39(35,36)28-22(34)14-9-7-8-10-15(14)24/h7-10,12-13,16,18-20,23,32-33H,4-6,11,25H2,1-3H3/p+1/t16-,18?,19?,20?,23-/m1/s1
InChIKeyXYGBPCQHTMBTNN-YOVXLPDHSA-O
MW570.62 g/mol
LogP0.06
Rot. Bonds10

About [6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium

[6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium (PubChem CID 87366406) has the molecular formula C23H33FN7O7S+ and a molecular weight of 570.62 g/mol. Its IUPAC name is [6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium.

Molecular Properties

Compound Name[6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium
PubChem CID87366406
Molecular FormulaC23H33FN7O7S+
Molecular Weight570.62 g/mol
Exact Mass570.21
IUPAC Name[6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium
SMILESCC[N+](CC)(CC)N1C=Nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)c3ccccc3F)C(O)C2O)C1N
InChIInChI=1S/C23H32FN7O7S/c1-4-31(5-2,6-3)30-13-27-21-17(20(30)25)26-12-29(21)23-19(33)18(32)16(38-23)11-37-39(35,36)28-22(34)14-9-7-8-10-15(14)24/h7-10,12-13,16,18-20,23,32-33H,4-6,11,25H2,1-3H3/p+1/t16-,18?,19?,20?,23-/m1/s1
InChIKeyXYGBPCQHTMBTNN-YOVXLPDHSA-O
XLogP0.06
TPSA181.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium?
The IUPAC name of [6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium (CID 87366406) is [6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium.
What is the SMILES notation for [6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium?
The canonical SMILES for [6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium is CC[N+](CC)(CC)N1C=Nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)c3ccccc3F)C(O)C2O)C1N.
What is the InChIKey of [6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium?
The InChIKey is XYGBPCQHTMBTNN-YOVXLPDHSA-O. The full InChI is InChI=1S/C23H32FN7O7S/c1-4-31(5-2,6-3)30-13-27-21-17(20(30)25)26-12-29(21)23-19(33)18(32)16(38-23)11-37-39(35,36)28-22(34)14-9-7-8-10-15(14)24/h7-10,12-13,16,18-20,23,32-33H,4-6,11,25H2,1-3H3/p+1/t16-,18?,19?,20?,23-/m1/s1.
What are the key properties of [6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium?
[6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium has a molecular weight of 570.62 g/mol, XLogP of 0.06, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-[(2R,5R)-5-[(2-fluorobenzoyl)sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]-6H-purin-1-yl]-triethylazanium is sourced from PubChem (CID 87366406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).