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84295-06-7 | Phosphorothioictriamide, N,N',N''-tris[2-(3,6-dihydro-2,6-dioxo-1(2H)-pyrimidinyl)ethyl]-,trisodium salt (9CI)
CAS No: 84295-06-7 Catalog No: AG004XZ6 MDL No:
Product Description
Catalog Number:
AG004XZ6
Chemical Name:
Phosphorothioictriamide, N,N',N''-tris[2-(3,6-dihydro-2,6-dioxo-1(2H)-pyrimidinyl)ethyl]-,trisodium salt (9CI)
CAS Number:
84295-06-7
Molecular Formula:
C18H21N9Na3O6PS
Molecular Weight:
591.4241
IUPAC Name:
trisodium;bis[2-(2,4-dioxo-1H-pyrimidin-3-yl)ethylazanidyl]phosphinothioyl-[2-(2,4-dioxo-1H-pyrimidin-3-yl)ethyl]azanide
InChI:
InChI=1S/C18H24N9O6PS.3Na/c28-13-1-4-19-16(31)25(13)10-7-22-34(35,23-8-11-26-14(29)2-5-20-17(26)32)24-9-12-27-15(30)3-6-21-18(27)33;;;/h1-6H,7-12H2,(H6,19,20,21,22,23,24,28,29,30,31,32,33,35);;;/q;3*+1/p-3
InChI Key:
YFYLTCSWBAJVRJ-UHFFFAOYSA-K
SMILES:
O=c1cc[nH]c(=O)n1CC[N-]P(=S)([N-]CCn1c(=O)cc[nH]c1=O)[N-]CCn1c(=O)cc[nH]c1=O.[Na+].[Na+].[Na+]
Properties
Complexity:
933
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
591.077g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
591.426g/mol
Monoisotopic Mass:
591.077g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
183A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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