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60508-89-6 molecular structure
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[(4R,9S,10aS,10bS)-2,6-diamino-4-[(carbamoyloxy)methyl]-10,10-dihydroxy-1H,4H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid

ChemBase ID: 169774
Molecular Formular: C10H17N7O8S
Molecular Mass: 395.34908
Monoisotopic Mass: 395.08593154
SMILES and InChIs

SMILES:
[C@@]123N(C(=N[C@H]([C@@H]1N=C(N2)N)COC(=O)N)N)C[C@@H](C3(O)O)OS(=O)(=O)O
Canonical SMILES:
NC(=O)OC[C@@H]1N=C(N)N2[C@@]3([C@H]1N=C(N3)N)C(O)(O)[C@H](C2)OS(=O)(=O)O
InChI:
InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4-,5-,9-/m0/s1
InChIKey:
ARSXTTJGWGCRRR-LJRZAWCWSA-N

Cite this record

CBID:169774 http://www.chembase.cn/molecule-169774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4R,9S,10aS,10bS)-2,6-diamino-4-[(carbamoyloxy)methyl]-10,10-dihydroxy-1H,4H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid
IUPAC Traditional name
[(4R,9S,10aS,10bS)-2,6-diamino-4-[(carbamoyloxy)methyl]-10,10-dihydroxy-1H,4H,8H,9H,10bH-pyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid
Synonyms
(+)-Gonyautoxin 3
11β-Hydroxysaxitoxin 11-sulfate
GTX III
GTX3
Gonyautoxin III
Toxin GTX3
Gonyautoxin 3
(3aS,4R,9R,10aS)-2,6-Diamino-4-[[(aminocarbonyl)oxy]methyl]-3a,4,8,9-tetrahydro-1H,10H-pyrrolo[1,2-c]purine-9,10,10-triol 9-(Hydrogen Sulfate)
11α-Hydroxysaxitoxin 11-Sulfate
GTX II
GTX2
Gonyautoxin II
Toxin GTX2
Gonyautoxin 2
CAS Number
60508-89-6
60537-65-7
PubChem SID
162263906
PubChem CID
46217347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46217347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.8610834  H Acceptors 12 
H Donor LogD (pH = 5.5) -5.6960807 
LogD (pH = 7.4) -4.208314  Log P -3.8766584 
Molar Refractivity 79.3393 cm3 Polarizability 32.13641 Å3
Polar Surface Area 248.41 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - G766750 external link
A metabolite of Saxitoxin analog as a paralytic shellfish toxin.
Toronto Research Chemicals - G766740 external link
A metabolite of Saxitoxin analog as a paralytic shellfish toxin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Negri, A., et al.: Chem. Res. Toxicol., 16, 1029 (2003)
  • • Sayfritz, S., et al.: Toxicon, 52, 330 (2003)
  • • Negri, A., et al.: Chem. Res. Toxicol., 16, 1029 (2003)
  • • Sayfritz, S., et al.: Toxicon, 52, 330 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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