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38048-32-7 molecular structure
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2-(hydroxymethyl)-5-(6-{[(4-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)oxolane-3,4-diol

ChemBase ID: 104425
Molecular Formular: C17H17N5O6S
Molecular Mass: 419.41178
Monoisotopic Mass: 419.08995429
SMILES and InChIs

SMILES:
OCC1OC(C(O)C1O)n1cnc2c1ncnc2SCc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
OCC1OC(C(C1O)O)n1cnc2c1ncnc2SCc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2
InChIKey:
DYCJFJRCWPVDHY-UHFFFAOYSA-N

Cite this record

CBID:104425 http://www.chembase.cn/molecule-104425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)-5-(6-{[(4-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)oxolane-3,4-diol
IUPAC Traditional name
nitrobenzylthioinosine
Synonyms
S-(4-Nitrobenzyl)-6-thioinosine
6-[(4-nitrobenzyl)thio]-9-β-D-ribofuranosylpurine
NBMPR
S-(p-NITROBENZYL)-6-THIOINOSINE
CAS Number
38048-32-7
EC Number
253-753-4
PubChem SID
162092185
PubChem CID
5129

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02155873 external link Add to cart Please log in.
Data Source Data ID
PubChem 5129 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.454004  H Acceptors
H Donor LogD (pH = 5.5) 0.88715285 
LogD (pH = 7.4) 0.9263306  Log P 0.92685854 
Molar Refractivity 103.2406 cm3 Polarizability 39.756 Å3
Polar Surface Area 159.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
RTECS
UO9025000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02155873 external link
(S-(4-Nitrobenzyl)-6-thioinosine; 6-[(4-nitrobenzyl)thio]-9-β-D-ribofuranosylpurine; NBMPR) Crystalline Useful tool in cancer research as a very strong inhibitor for the transport of nucleosides.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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