5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide

C16H19N3O5S — CID 46873954

IUPAC5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1SCc1ccccc1
InChIInChI=1S/C16H19N3O5S/c17-14(23)11-16(25-7-9-4-2-1-3-5-9)19(8-18-11)15-13(22)12(21)10(6-20)24-15/h1-5,8,10,12-13,15,20-22H,6-7H2,(H2,17,23)/t10-,12-,13-,15?/m1/s1
InChIKeyOGIVIYJKYIBJIG-WTGDJLFUSA-N
MW365.41 g/mol
LogP-0.11
Rot. Bonds6

About 5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide

5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide (PubChem CID 46873954) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
PubChem CID46873954
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1SCc1ccccc1
InChIInChI=1S/C16H19N3O5S/c17-14(23)11-16(25-7-9-4-2-1-3-5-9)19(8-18-11)15-13(22)12(21)10(6-20)24-15/h1-5,8,10,12-13,15,20-22H,6-7H2,(H2,17,23)/t10-,12-,13-,15?/m1/s1
InChIKeyOGIVIYJKYIBJIG-WTGDJLFUSA-N
XLogP-0.11
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 135976361
GP 531
CID 164444
2-amino-8-[(2-bromobenzyl)thio]-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-1,9-dihydro-6H-purin-6-one (non-preferred name)
CID 135433263
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide
CID 490266
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide
CID 46876966
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide
CID 46877000
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446944
2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446945
2-amino-8-[(2-bromobenzyl)sulfanyl]-9-(beta-D-ribofuranosyl)-9H-purin-6-ol
CID 135549398
8-(benzylamino)-9-(L-ribofuranosyl)-1,9-dihydro-6H-purin-6-one
CID 135623693
[(2R,3S,4R)-5-[8-[(4-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135976302

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide (CID 46873954) is 5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide is NC(=O)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?
The InChIKey is OGIVIYJKYIBJIG-WTGDJLFUSA-N. The full InChI is InChI=1S/C16H19N3O5S/c17-14(23)11-16(25-7-9-4-2-1-3-5-9)19(8-18-11)15-13(22)12(21)10(6-20)24-15/h1-5,8,10,12-13,15,20-22H,6-7H2,(H2,17,23)/t10-,12-,13-,15?/m1/s1.
What are the key properties of 5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?
5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide has a molecular weight of 365.41 g/mol, XLogP of -0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 46873954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).