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113811-50-0 | Phosphonic acid, [3-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]propyl]- (9CI)
CAS No: 113811-50-0 Catalog No: AG0009RG MDL No:
Product Description
Catalog Number:
AG0009RG
Chemical Name:
Phosphonic acid, [3-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]propyl]- (9CI)
CAS Number:
113811-50-0
Molecular Formula:
C18H23N8O4P
Molecular Weight:
446.4002
IUPAC Name:
3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propylphosphonic acid
InChI:
InChI=1S/C18H23N8O4P/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)(H2,28,29,30)(H4,19,20,22,24,25)
InChI Key:
QOVRSVLFAARMJU-UHFFFAOYSA-N
SMILES:
Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)NCCCP(=O)(O)O)C
Properties
Complexity:
644
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.158g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
446.408g/mol
Monoisotopic Mass:
446.158g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
194A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.8
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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