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113811-45-3 | Methanesulfonic acid, 1-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-
CAS No: 113811-45-3 Catalog No: AG0009RL MDL No:
Product Description
Catalog Number:
AG0009RL
Chemical Name:
Methanesulfonic acid, 1-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-
CAS Number:
113811-45-3
Molecular Formula:
C16H18N8O4S
Molecular Weight:
418.4303
IUPAC Name:
[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methanesulfonic acid
InChI:
InChI=1S/C16H18N8O4S/c1-24(7-10-6-19-14-12(21-10)13(17)22-16(18)23-14)11-4-2-9(3-5-11)15(25)20-8-29(26,27)28/h2-6H,7-8H2,1H3,(H,20,25)(H,26,27,28)(H4,17,18,19,22,23)
InChI Key:
HCZDNAFRBKRHGB-UHFFFAOYSA-N
SMILES:
Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)NCS(=O)(=O)O)C
NSC Number:
696563
Properties
Complexity:
666
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
418.117g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
418.432g/mol
Monoisotopic Mass:
418.117g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
199A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.4
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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