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159792-14-0 | Pyridine, 5-(2-ethyl-2H-tetrazol-5-yl)-1,2,3,6-tetrahydro-1-methyl-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
CAS No: 159792-14-0 Catalog No: AG001RDV MDL No:
Product Description
Catalog Number:
AG001RDV
Chemical Name:
Pyridine, 5-(2-ethyl-2H-tetrazol-5-yl)-1,2,3,6-tetrahydro-1-methyl-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
CAS Number:
159792-14-0
Molecular Formula:
C13H21N5O6
Molecular Weight:
343.3357
IUPAC Name:
(2R,3R)-2,3-dihydroxybutanedioic acid;5-(2-ethyltetrazol-5-yl)-1-methyl-3,6-dihydro-2H-pyridine
InChI:
InChI=1S/C9H15N5.C4H6O6/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8;5-1(3(7)8)2(6)4(9)10/h5H,3-4,6-7H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChI Key:
JHGFYOXAUPXDGA-LREBCSMRSA-N
SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)O)O.CCn1nnc(n1)C1=CCCN(C1)C
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
343.149g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
343.34g/mol
Monoisotopic Mass:
343.149g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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