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113811-48-6 | 1-Butanesulfonic acid, 4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-
CAS No: 113811-48-6 Catalog No: AG0009RI MDL No:
Product Description
Catalog Number:
AG0009RI
Chemical Name:
1-Butanesulfonic acid, 4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-
CAS Number:
113811-48-6
Molecular Formula:
C19H24N8O4S
Molecular Weight:
460.5101
IUPAC Name:
4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butane-1-sulfonic acid
InChI:
InChI=1S/C19H24N8O4S/c1-27(11-13-10-23-17-15(24-13)16(20)25-19(21)26-17)14-6-4-12(5-7-14)18(28)22-8-2-3-9-32(29,30)31/h4-7,10H,2-3,8-9,11H2,1H3,(H,22,28)(H,29,30,31)(H4,20,21,23,25,26)
InChI Key:
JWLXZKNMSUFNOS-UHFFFAOYSA-N
SMILES:
Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)NCCCCS(=O)(=O)O)C
Properties
Complexity:
713
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
460.164g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
460.513g/mol
Monoisotopic Mass:
460.164g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
199A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
Literature
| Title | Journal |
|---|---|
| Methotrexate analogues. 32. Chain extension, alpha-carboxyl deletion, and gamma-carboxyl replacement by sulfonate and phosphonate: effect on enzyme binding and cell-growth inhibition. | Journal of medicinal chemistry 19880701 |
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