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1141892-29-6 | L-Glutamic acid, N-[4-[[[(6S)-2-amino-5-formyl-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-, sodium salt (1:2)
CAS No: 1141892-29-6 Catalog No: AG000AQU MDL No:
Product Description
Catalog Number:
AG000AQU
Chemical Name:
L-Glutamic acid, N-[4-[[[(6S)-2-amino-5-formyl-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-, sodium salt (1:2)
CAS Number:
1141892-29-6
Molecular Formula:
C20H21N7Na2O7
Molecular Weight:
517.4030
IUPAC Name:
disodium;(2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
InChI:
InChI=1S/C20H23N7O7.2Na/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);;/q;2*+1/p-2/t12-,13-;;/m0../s1
InChI Key:
FSDMNNPYPVJNAT-NJHZPMQHSA-L
SMILES:
O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CNc2c1c(=O)[nH]c(n2)N.[Na+].[Na+]
UNII:
5TXQ76K65T
Properties
Complexity:
900
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
517.13g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
517.41g/mol
Monoisotopic Mass:
517.13g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
221A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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