[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate

C22H23F3N6O9S — CID 119081241

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2C(O)C(F)(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23F3N6O9S/c23-22(24,25)18(36)11-4-2-1-3-10(11)12(32)5-6-14(33)30-41(37,38)39-7-13-16(34)17(35)21(40-13)31-9-29-15-19(26)27-8-28-20(15)31/h1-4,8-9,13,16-18,21,34-36H,5-7H2,(H,30,33)(H2,26,27,28)/t13-,16-,17-,18?,21-/m1/s1
InChIKeyDAEJMFLPLFDCPH-BQHNSYQGSA-N
MW604.52 g/mol
LogP-0.34
Rot. Bonds10

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate (PubChem CID 119081241) has the molecular formula C22H23F3N6O9S and a molecular weight of 604.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate
PubChem CID119081241
Molecular FormulaC22H23F3N6O9S
Molecular Weight604.52 g/mol
Exact Mass604.12
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2C(O)C(F)(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23F3N6O9S/c23-22(24,25)18(36)11-4-2-1-3-10(11)12(32)5-6-14(33)30-41(37,38)39-7-13-16(34)17(35)21(40-13)31-9-29-15-19(26)27-8-28-20(15)31/h1-4,8-9,13,16-18,21,34-36H,5-7H2,(H,30,33)(H2,26,27,28)/t13-,16-,17-,18?,21-/m1/s1
InChIKeyDAEJMFLPLFDCPH-BQHNSYQGSA-N
XLogP-0.34
TPSA229.08 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.52
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate (CID 119081241) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2C(O)C(F)(F)F)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate?
The InChIKey is DAEJMFLPLFDCPH-BQHNSYQGSA-N. The full InChI is InChI=1S/C22H23F3N6O9S/c23-22(24,25)18(36)11-4-2-1-3-10(11)12(32)5-6-14(33)30-41(37,38)39-7-13-16(34)17(35)21(40-13)31-9-29-15-19(26)27-8-28-20(15)31/h1-4,8-9,13,16-18,21,34-36H,5-7H2,(H,30,33)(H2,26,27,28)/t13-,16-,17-,18?,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate has a molecular weight of 604.52 g/mol, XLogP of -0.34, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-oxo-4-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]butanoyl]sulfamate is sourced from PubChem (CID 119081241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).