General Information of the Compound
| Compound ID |
CP0076031
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| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)oxolane-3,4-diol
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| Synonyms |
(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((4-nitrobenzyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
38048-32-7
4-Nitrobenzylthioinosine
6-(((4-Nitrophenyl)methyl)thio)-9-beta-D-ribofuranosyl-9H-purine
6-((4-Nitrobenzyl)thio)-9-beta-D-ribofuranosylpurine
6-(p-Nitrobenzylthio)inosine
9H-Purine, 6-(((4-nitrophenyl)methyl)thio)-9-beta-D-ribofuranosyl-
BRN 1191080
CHEMBL418509
EINECS 253-753-4
GV1L2DZM2Z
NBMPR
NBTI
S6-nitrobenzyl mercaptopurine riboside
UNII-GV1L2DZM2Z
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| Structure |
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| Formula |
C17H17N5O6S
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| Molecular Weight |
419.419
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
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| 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/t11-,13-,14-,17-/m1/s1
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| InChIKey |
DYCJFJRCWPVDHY-LSCFUAHRSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05334, ATP-binding cassette sub-family C member 4
Protein ID: PT04241, Equilibrative nucleoside transporter 1
Protein ID: PT06782, Solute carrier family 28 member 3
Clinical Information about the Compound