methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C17H22N4O8S — CID 10343288

IUPACmethyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2nnnn2-c2ccccc2)C[C@H](O)[C@@H](O)[C@H]([C@@H](O)[C@H](O)CO)O1
InChIInChI=1S/C17H22N4O8S/c1-28-15(27)17(7-10(23)12(25)14(29-17)13(26)11(24)8-22)30-16-18-19-20-21(16)9-5-3-2-4-6-9/h2-6,10-14,22-26H,7-8H2,1H3/t10-,11+,12+,13-,14+,17+/m0/s1
InChIKeyPQGGSWMNNLKRPU-UMIRMJGQSA-N
MW442.45 g/mol
LogP-2.15
Rot. Bonds7

About methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 10343288) has the molecular formula C17H22N4O8S and a molecular weight of 442.45 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID10343288
Molecular FormulaC17H22N4O8S
Molecular Weight442.45 g/mol
Exact Mass442.12
IUPAC Namemethyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2nnnn2-c2ccccc2)C[C@H](O)[C@@H](O)[C@H]([C@@H](O)[C@H](O)CO)O1
InChIInChI=1S/C17H22N4O8S/c1-28-15(27)17(7-10(23)12(25)14(29-17)13(26)11(24)8-22)30-16-18-19-20-21(16)9-5-3-2-4-6-9/h2-6,10-14,22-26H,7-8H2,1H3/t10-,11+,12+,13-,14+,17+/m0/s1
InChIKeyPQGGSWMNNLKRPU-UMIRMJGQSA-N
XLogP-2.15
TPSA180.28 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 5-2.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

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2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 15451271
(2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 24853818
2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid
CID 107141025
methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164574955
ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 79357235
N-(benzylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2617756
4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158770654
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 10343288) is methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(Sc2nnnn2-c2ccccc2)C[C@H](O)[C@@H](O)[C@H]([C@@H](O)[C@H](O)CO)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is PQGGSWMNNLKRPU-UMIRMJGQSA-N. The full InChI is InChI=1S/C17H22N4O8S/c1-28-15(27)17(7-10(23)12(25)14(29-17)13(26)11(24)8-22)30-16-18-19-20-21(16)9-5-3-2-4-6-9/h2-6,10-14,22-26H,7-8H2,1H3/t10-,11+,12+,13-,14+,17+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 442.45 g/mol, XLogP of -2.15, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-(1-phenyltetrazol-5-yl)sulfanyl-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10343288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).