AG003U66

38048-32-7 | (2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((4-nitrobenzyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

AG003U66

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CAS Number	38048-32-7
Catalog Number	AG003U66(AGN-PC-0O9K8H)
Chemical Name	(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((4-nitrobenzyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
EC Number	253-753-4
IUPAC Name	(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
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
InChI Key	DYCJFJRCWPVDHY-LSCFUAHRSA-N
MDL Number	MFCD00005745
Molecular Formula	C17H17N5O6S
Molecular Weight	419.4118
SMILES	OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=CN=C3SCC4=CC=C([N+]([O-])=O)C=C4)O1)O)O
UNII	GV1L2DZM2Z
Synonyms	4-NBMI, 4-nitrobenzyl-6-mercaptoinosine, 4-nitrobenzylmercaptopurine ribonucleoside, 4-nitrobenzylthioinosine, 6-((4-nitrobenzyl)mercapto)purine ribonucleoside, 6-((4-nitrobenzyl)thio)-9-beta-D-ribofuranosylpurine, NBMPR, NBT cpd, NBTI, nitrobenzyl-6-thioinosine, NBMPR, 38048-32-7, 4-Nitrobenzylthioinosine, S-(4-Nitrobenzyl)-6-thioinosine, Nitrobenzylthioinosine, NBTI, 6-(p-Nitrobenzylthio)inosine, EINECS 253-753-4, UNII-GV1L2DZM2Z, GV1L2DZM2Z, NSC 296962, BRN 1191080, 6-((4-Nitrobenzyl)thio)-9-beta-D-ribofuranosylpurine, CHEMBL418509, (2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((4-nitrobenzyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol, MFCD00005745, 6-(((4-Nitrophenyl)methyl)thio)-9-beta-D-ribofuranosyl-9H-purine, 9H-Purine, 6-(((4-nitrophenyl)methyl)thio)-9-beta-D-ribofuranosyl-, 6-[(4-Nitrobenzyl)thio]-9-beta-D-ribofuranosylpurine, 6-[(4-nitrobenzyl)sulfanyl]-9-(beta-D-ribofuranosyl)-9H-purine, 9H-Purine, 6-[[(4-nitrophenyl)methyl]thio]-9-beta-D-ribofuranosyl-, S6-nitrobenzyl mercaptopurine riboside, 6-S-[(4-Nitrophenyl)methyl]-6-thioinosine, 4-nitrobenzylmercaptopurine ribonucleoside, 6-[(4-Nitrobenzyl)thio]-9-|A-D-ribofuranosylpurine, MLS002153144, SCHEMBL1321676, DTXSID2040947, BDBM23617, CHEBI:138859, DYCJFJRCWPVDHY-LSCFUAHRSA-N, HMS2234I17, AC1L2371, ZINC2097863, AKOS015912710, VC31120, NCGC00162270-01, NCGC00162270-02, S6-(4-nitrobenzyl)mercaptopurine riboside, SMR001230641, DB-049231, LS-127127, FT-0639426, C20439, Inosine,6-S-[(4-nitrophenyl)methyl]-6-thio-, S-(4-Nitrobenzyl)-6-thioinosine, >=98%, solid, I14-47701, (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-nitrobenzylthio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol, (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)oxolane-3,4-diol, (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol, (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]tetrahydrofuran-3,4-diol, NBT cpd, nitrobenzyl-6-thioinosine, 4-NBMI, D02TOP, Oprea1_621177, 4-Nitrobenzyl-6-mercaptoinosine, C17H17N5O6S, CID65407, C17-H17-N5-O6-S, Nitrobenzylmercaptopurine Ribonucleoside, 6-((4-nitrobenzyl)mercapto)purine ribonucleoside, C001789, 9H-Purine, 6-[[(4-nitrophenyl)methyl]thio]-9-.beta.-D-ribofuranosyl-,

Complexity	577
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	419.09g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	419.412g/mol
Monoisotopic Mass	419.09g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	185A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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