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113811-47-5 | 1-propanesulfonic acid, 3-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-
CAS No: 113811-47-5 Catalog No: AG0009RJ MDL No:
Product Description
Catalog Number:
AG0009RJ
Chemical Name:
1-propanesulfonic acid, 3-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-
CAS Number:
113811-47-5
Molecular Formula:
C18H22N8O4S
Molecular Weight:
446.4835
IUPAC Name:
3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propane-1-sulfonic acid
InChI:
InChI=1S/C18H22N8O4S/c1-26(10-12-9-22-16-14(23-12)15(19)24-18(20)25-16)13-5-3-11(4-6-13)17(27)21-7-2-8-31(28,29)30/h3-6,9H,2,7-8,10H2,1H3,(H,21,27)(H,28,29,30)(H4,19,20,22,24,25)
InChI Key:
ZWNOUWBCPHEYMA-UHFFFAOYSA-N
SMILES:
Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)NCCCS(=O)(=O)O)C
NSC Number:
696562
Properties
Complexity:
697
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.148g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
446.486g/mol
Monoisotopic Mass:
446.148g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
199A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.1
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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