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102129-67-9 | L-Aspartic acid, N-[9-(5-O-phosphono-β-D-ribofuranosyl)-9H-purin-6-yl]-, sodium salt (1:4)
CAS No: 102129-67-9 Catalog No: AG0006OU MDL No:
Product Description
Catalog Number:
AG0006OU
Chemical Name:
L-Aspartic acid, N-[9-(5-O-phosphono-β-D-ribofuranosyl)-9H-purin-6-yl]-, sodium salt (1:4)
CAS Number:
102129-67-9
Molecular Formula:
C14H16N5Na4O11P++
Molecular Weight:
553.2366
IUPAC Name:
2-[[9-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid;sodium
InChI:
InChI=1S/C14H18N5O11P.Na/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28;/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28);
InChI Key:
BATYGONZNKBHMI-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C[C@@H](C(=O)[O-])Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O.[Na+].[Na+].[Na+].[Na+]
Properties
Complexity:
725
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
486.064g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
486.286g/mol
Monoisotopic Mass:
486.064g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
247A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
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