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151533-22-1 | L-Glutamic acid, N-[4-[[[(6S)-2-amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-, calcium salt (1:1)
CAS No: 151533-22-1 Catalog No: AG001NEC MDL No:MFCD15146358
Product Description
Catalog Number:
AG001NEC
Chemical Name:
L-Glutamic acid, N-[4-[[[(6S)-2-amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-, calcium salt (1:1)
CAS Number:
151533-22-1
Molecular Formula:
C20H23CaN7O6
Molecular Weight:
497.5179
MDL Number:
MFCD15146358
IUPAC Name:
calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
InChI:
InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12-,13-;/m0./s1
InChI Key:
VWBBRFHSPXRJQD-QNTKWALQSA-L
SMILES:
[O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)[nH]c(n2)N.[Ca+2]
UNII:
A9R10K3F2F
Properties
Complexity:
854
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
497.134g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
497.525g/mol
Monoisotopic Mass:
497.134g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
204A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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