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126706-33-0 | 2,4,4-Pyrrolidinetricarboxylic acid, 5-[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]-
CAS No: 126706-33-0 Catalog No: AG000T4I MDL No:
Product Description
Catalog Number:
AG000T4I
Chemical Name:
2,4,4-Pyrrolidinetricarboxylic acid, 5-[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]-
CAS Number:
126706-33-0
Molecular Formula:
C14H17N2O11P
Molecular Weight:
420.2653
IUPAC Name:
5-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]pyrrolidine-2,4,4-tricarboxylic acid
InChI:
InChI=1S/C14H17N2O11P/c1-5-9(17)8(6(3-15-5)4-27-28(24,25)26)10-14(12(20)21,13(22)23)2-7(16-10)11(18)19/h3,7,10,16-17H,2,4H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,24,25,26)
InChI Key:
FWQTWRXMADAWFI-UHFFFAOYSA-N
SMILES:
OC(=O)C1NC(C(C1)(C(=O)O)C(=O)O)c1c(cnc(c1O)C)COP(=O)(O)O
Properties
Complexity:
681
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.057g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
420.267g/mol
Monoisotopic Mass:
420.057g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
224A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-5.1
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