Home > Compound List > Compound details
 molecular structure
click picture or here to close

(3S,4S)-3-hydroxy-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)-1λ6-thiolane-1,1-dione

ChemBase ID: 321368
Molecular Formular: C11H13N3O3S
Molecular Mass: 267.30422
Monoisotopic Mass: 267.06776229
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@H]([C@@H](C1)O)Nc1nc2[nH]ccc2cc1
Canonical SMILES:
O[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccc2c(n1)[nH]cc2
InChI:
InChI=1S/C11H13N3O3S/c15-9-6-18(16,17)5-8(9)13-10-2-1-7-3-4-12-11(7)14-10/h1-4,8-9,15H,5-6H2,(H2,12,13,14)/t8-,9-/m1/s1
InChIKey:
ALPWYPNZNVSTLX-RKDXNWHRSA-N

Cite this record

CBID:321368 http://www.chembase.cn/molecule-321368.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-3-hydroxy-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)-1λ6-thiolane-1,1-dione
IUPAC Traditional name
(3S,4S)-3-hydroxy-4-{1H-pyrrolo[2,3-b]pyridin-6-ylamino}-1λ6-thiolane-1,1-dione
Synonyms
(3S*,4S*)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)tetrahydrothiophene-3-ol 1,1-dioxide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11139995 external link Add to cart
Data Source Data ID Price
ChemBridge
11139995 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.569854  H Acceptors
H Donor LogD (pH = 5.5) -1.1480732 
LogD (pH = 7.4) -0.63476187  Log P -0.621178 
Molar Refractivity 66.682 cm3 Polarizability 26.586182 Å3
Polar Surface Area 95.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.89  LOG S -0.39 
Polar Surface Area 95.08 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle