4-PYRIDINECARBOXYLIC ACID, HYDRAZIDE, HYDRAZONE WITH O-2-DEOXY-2-(METHYLAMINO)-A-L-GLUCOPYRANOSYL-(1?2)-O-5-DEOXY-3-C-FORMYL-A-L-LYXOFURANOSYL-(1?4)-N,N'-BIS(AMINOIMINOMETHYL)-D-STREPTAMINE SULFATE (2:3) (SALT)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key HMFQVNSGOYGSPO-DFFANQFKSA-N
Smiles CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@H](O[C@H](C)[C@@]2(O)/C=N/NC(=O)c3ccncc3)O[C@H]4[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]4N=C(N)N.O[S](O)(=O)=O
InChI
InChI=1S/C27H44N10O12/c1-9-27(45,8-34-37-22(44)10-3-5-33-6-4-10)21(49-23-14(32-2)18(42)15(39)11(7-38)47-23)24(46-9)48-20-13(36-26(30)31)16(40)12(35-25(28)29)17(41)19(20)43/h3-6,9,11-21,23-24,32,38-43,45H,7-8H2,1-2H3,(H4,28,29,35)(H4,30,31,36)/b37-34+/t9-,11-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,23-,24-,27+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H44N10O12
Molecular Weight 700.31
AlogP -6.25
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 11.0
Polar Surface Area 369.04
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 5667-71-0
NORMAN SUSDAT
CONTENTS