N-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]sulfanyl}benzoyl)glutamic acid(CAS No. 54931-98-5)

Details:

【Name】
N-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]sulfanyl}benzoyl)glutamic acid
【CAS Registry number】
54931-98-5
【Synonyms】
10-Thiofolic acid
n-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]sulfanyl}benzoyl)glutamic acid
54931-98-5
10-Thiafolic acid
AC1Q5SHB
AC1L416H
AR-1J8796
NSC238147
NSC 238147
NSC-238147
2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid
L-Glutamic acid, N-(4-(((2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl)thio)benzoyl)-
56656-92-9
【Molecular Formula】
C19H18N6O6S (Products with the same molecular formula)
【Molecular Weight】
458.4478
【Inchi】
InChI=1/C19H18N6O6S/c20-19-24-15-14(17(29)25-19)22-10(7-21-15)8-32-11-3-1-9(2-4-11)16(28)23-12(18(30)31)5-6-13(26)27/h1-4,7,12H,5-6,8H2,(H,23,28)(H,26,27)(H,30,31)(H3,20,21,24,25,29)
【Canonical SMILES】
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)SCC2=CN=C3C(=N2)C(=O)N=C(N3)N
Chemical and Physical Properties
【Density】
1.69g/cm3
【Refractive Index】
1.769
【Computed Properties】
Molecular Weight:458.44782 [g/mol]
Molecular Formula:C19H18N6O6S
XLogP3-AA:-0.6
H-Bond Donor:5
H-Bond Acceptor:9
Rotatable Bond Count:9
Tautomer Count:24
Exact Mass:458.100853
MonoIsotopic Mass:458.100853
Topological Polar Surface Area:222
Heavy Atom Count:32
Formal Charge:0
Complexity:771
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:7
Feature 3D Donor Count:4
Feature 3D Anion Count:2
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:10
Conformer Sampling RMSD:1
CID Conformer Count:242