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20446-95-1 | 2,3,5,7,9,10-Hexaaza-6-phosphaundecanedioic acid, 6-[[[2-(ethoxycarbonyl)hydrazino]thioxomethyl]amino]-4,8-dithioxo-, diethyl ester, 6-oxide (9CI)
CAS No: 20446-95-1 Catalog No: AG0029IZ MDL No:
Product Description
Catalog Number:
AG0029IZ
Chemical Name:
2,3,5,7,9,10-Hexaaza-6-phosphaundecanedioic acid, 6-[[[2-(ethoxycarbonyl)hydrazino]thioxomethyl]amino]-4,8-dithioxo-, diethyl ester, 6-oxide (9CI)
CAS Number:
20446-95-1
Molecular Formula:
C12H24N9O7PS3
Molecular Weight:
533.5438
IUPAC Name:
ethyl N-[bis[(ethoxycarbonylamino)carbamothioylamino]phosphorylcarbamothioylamino]carbamate
InChI:
InChI=1S/C12H24N9O7PS3/c1-4-26-10(22)16-13-7(30)19-29(25,20-8(31)14-17-11(23)27-5-2)21-9(32)15-18-12(24)28-6-3/h4-6H2,1-3H3,(H,16,22)(H,17,23)(H,18,24)(H6,13,14,15,19,20,21,25,30,31,32)
InChI Key:
GVWTWMACVMWTFH-UHFFFAOYSA-N
SMILES:
CCOC(=O)NNC(=S)NP(=O)(NC(=S)NNC(=O)OCC)NC(=S)NNC(=O)OCC
NSC Number:
117826
Properties
Complexity:
663
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
533.07g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
533.534g/mol
Monoisotopic Mass:
533.07g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
301A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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