2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid 51934-27-1

Details:

Identification and Related Records
【Name】
N-[(4-{[(7-amino-5-thioxo-5,8-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)methyl]amino}phenyl)carbonyl]glutamic acid
【Iupac name】
2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,
4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid
【CAS Registry number】
51934-27-1
【Synonyms】
NSC173963
AC1NTLL0
NSC-173963
2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid
51934-27-1
【Molecular Formula】
C18H18N8O5S (Products with the same molecular formula)
【Molecular Weight】
458.4511
【Inchi】
InChI=1/C18H18N8O5S/c19-18-23-14-13(16(32)24-18)22-11(25-26-14)7-20-9-3-1-8(2-4-9)15(29)21-10(17(30)31)5-6-12(27)28/h1-4,10,20H,5-7H2,(H,21,29)(H,27,28)(H,30,31)(H3,19,23,24,26,32)
【Canonical SMILES】
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=NC3=C(NC(=NC3=S)N)N=N2
【MOL File】
51934-27-1.mol
Chemical and Physical Properties
【Density】
1.75g/cm3
【Refractive Index】
1.809
【Computed Properties】
Molecular Weight:458.45112 [g/mol]
Molecular Formula:C18H18N8O5S
XLogP3-AA:-1.1
H-Bond Donor:6
H-Bond Acceptor:8
Rotatable Bond Count:9
Tautomer Count:60
Exact Mass:458.112086
MonoIsotopic Mass:458.112086
Topological Polar Surface Area:237
Heavy Atom Count:32
Formal Charge:0
Complexity:773
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:4
Feature 3D Anion Count:2
Feature 3D Cation Count:3
Feature 3D Ring Count:3
Effective Rotor Count:10
Conformer Sampling RMSD:1
CID Conformer Count:98