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113811-46-4 | Ethanesulfonic acid, 2-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-
CAS No: 113811-46-4 Catalog No: AG0009RK MDL No:
Product Description
Catalog Number:
AG0009RK
Chemical Name:
Ethanesulfonic acid, 2-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-
CAS Number:
113811-46-4
Molecular Formula:
C17H20N8O4S
Molecular Weight:
432.4569
IUPAC Name:
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]ethanesulfonic acid
InChI:
InChI=1S/C17H20N8O4S/c1-25(9-11-8-21-15-13(22-11)14(18)23-17(19)24-15)12-4-2-10(3-5-12)16(26)20-6-7-30(27,28)29/h2-5,8H,6-7,9H2,1H3,(H,20,26)(H,27,28,29)(H4,18,19,21,23,24)
InChI Key:
HFSREEVSCDYOCF-UHFFFAOYSA-N
SMILES:
Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)NCCS(=O)(=O)O)C
NSC Number:
696561
Properties
Complexity:
682
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.133g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
432.459g/mol
Monoisotopic Mass:
432.133g/mol
Rotatable Bond Count:
7
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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