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Home > Nitro Compounds > 98896-90-3
98896-90-3 | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxy-oxane-3,4,5-triol
CAS No: 98896-90-3 Catalog No: AG005TOK MDL No:
Product Description
Catalog Number:
AG005TOK
Chemical Name:
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxy-oxane-3,4,5-triol
CAS Number:
98896-90-3
Molecular Formula:
C22H19NO8
Molecular Weight:
425.3882
IUPAC Name:
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol
InChI:
InChI=1S/C22H19NO8/c24-9-16-19(25)20(26)21(27)22(31-16)30-15-8-4-11-1-5-12-14(23(28)29)7-3-10-2-6-13(15)18(11)17(10)12/h1-8,16,19-22,24-27H,9H2/t16-,19-,20+,21-,22-/m1/s1
InChI Key:
NJHOPXVNTUWAOM-RECXWPGBSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c4c2ccc2c4c(cc3)c(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@H]1O)O)O
Properties
Complexity:
672
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
425.111g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
425.393g/mol
Monoisotopic Mass:
425.111g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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