-
7-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-phenoxazin-3-one
-
ChemBase ID:
177407
-
Molecular Formular:
C18H17NO8
-
Molecular Mass:
375.32948
-
Monoisotopic Mass:
375.09541651
-
SMILES and InChIs
SMILES:
c1cc(cc2c1nc1c(o2)cc(=O)cc1)O[C@@H]1OC([C@@H]([C@@H](C1O)O)O)CO
Canonical SMILES:
OCC1O[C@@H](Oc2ccc3c(c2)oc2c(n3)ccc(=O)c2)C([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C18H17NO8/c20-7-14-15(22)16(23)17(24)18(27-14)25-9-2-4-11-13(6-9)26-12-5-8(21)1-3-10(12)19-11/h1-6,14-18,20,22-24H,7H2/t14?,15-,16-,17?,18+/m0/s1
InChIKey:
QULZFZMEBOATFS-HBWZYELFSA-N
-
Cite this record
CBID:177407 http://www.chembase.cn/molecule-177407.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
7-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-phenoxazin-3-one
|
|
|
IUPAC Traditional name
|
7-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxazin-3-one
|
|
|
Synonyms
|
7-(β-D-Galactopyranosyloxy)-3H-phenoxazin-3-one
|
Resorufin β-D-Galactopyranoside
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.20014
|
H Acceptors
|
9
|
H Donor
|
4
|
LogD (pH = 5.5)
|
-0.4938789
|
LogD (pH = 7.4)
|
-0.49388558
|
Log P
|
-0.4938787
|
Molar Refractivity
|
94.069 cm3
|
Polarizability
|
35.23762 Å3
|
Polar Surface Area
|
138.04 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Chen, D., et al.: Nucleic Acids Res., 20, 4873 (19920, Shoemaker, G., et al.: Biochemistry, 42, 1707 (2003)
- • Craig, D., et al.: Biochem. Cell Biol., 88, 451 (2003)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent