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40093-99-0 molecular structure
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9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purine-6-selone

ChemBase ID: 2471
Molecular Formular: C10H13N4O4Se
Molecular Mass: 332.19462
Monoisotopic Mass: 333.01020092
SMILES and InChIs

SMILES:
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1nc[nH]c2=[SeH]
Canonical SMILES:
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1nc[nH]c2=[SeH]
InChI:
InChI=1S/C10H12N4O4Se/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7+,10+/m0/s1
InChIKey:
MXLAAGNIPFEHEI-FCIPNVEPSA-N

Cite this record

CBID:2471 http://www.chembase.cn/molecule-2471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purine-6-selone
IUPAC Traditional name
@selenoinosine
Synonyms
Selenoinosine
CAS Number
40093-99-0
PubChem SID
160965921
46506447
PubChem CID
46936480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 12.273439  H Acceptors
H Donor LogD (pH = 5.5) -2.5055287 
LogD (pH = 7.4) -2.505506  Log P -2.5055 
Molar Refractivity 73.0038 cm3 Polarizability 23.509132 Å3
Polar Surface Area 112.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -1.85  LOG S -1.02 
Solubility (Water) 3.13e+01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02753 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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