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Home > Nitro Compounds > 38048-32-7
38048-32-7 | (2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((4-nitrobenzyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
CAS No: 38048-32-7 Catalog No: AG003U66 MDL No:
Product Description
Catalog Number:
AG003U66
Chemical Name:
(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((4-nitrobenzyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
CAS Number:
38048-32-7
Molecular Formula:
C17H17N5O6S
Molecular Weight:
419.4118
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
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2SCc1ccc(cc1)[N+](=O)[O-]
EC Number:
253-753-4
UNII:
GV1L2DZM2Z
Properties
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
Literature
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