(2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C16H17N3O4S2 — CID 516083

IUPAC(2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(SCc3ccccc3)nc3cnsc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H17N3O4S2/c20-7-11-12(21)13(22)14(23-11)19-15-10(6-17-25-15)18-16(19)24-8-9-4-2-1-3-5-9/h1-6,11-14,20-22H,7-8H2/t11-,12-,13+,14-/m1/s1
InChIKeyWKUZOMNUEJJRHX-YIYPIFLZSA-N
MW379.46 g/mol
LogP1.40
Rot. Bonds5

About (2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 516083) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID516083
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name(2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(SCc3ccccc3)nc3cnsc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H17N3O4S2/c20-7-11-12(21)13(22)14(23-11)19-15-10(6-17-25-15)18-16(19)24-8-9-4-2-1-3-5-9/h1-6,11-14,20-22H,7-8H2/t11-,12-,13+,14-/m1/s1
InChIKeyWKUZOMNUEJJRHX-YIYPIFLZSA-N
XLogP1.40
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

6-[(E)-benzylideneamino]-2-benzylsulfanyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one
CID 54758340
(3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875787
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877100
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(pentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877189
2-[5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]sulfanylacetonitrile
CID 513034
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol
CID 68844042
(3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70038007
7-(benzylsulfanylmethyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[2,1-f]purin-9-one
CID 15126744
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
3-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2-oxochromen-3-yl)methylsulfanyl]purin-6-yl]sulfanylmethyl]chromen-2-one
CID 155533112
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(2S,3S,5R)-2-[4-(benzylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163666924

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 516083) is (2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2c(SCc3ccccc3)nc3cnsc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WKUZOMNUEJJRHX-YIYPIFLZSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c20-7-11-12(21)13(22)14(23-11)19-15-10(6-17-25-15)18-16(19)24-8-9-4-2-1-3-5-9/h1-6,11-14,20-22H,7-8H2/t11-,12-,13+,14-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 379.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 516083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).