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113811-49-7 | Phosphonic acid, [2-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]ethyl]- (9CI)
CAS No: 113811-49-7 Catalog No: AG0009RH MDL No:
Product Description
Catalog Number:
AG0009RH
Chemical Name:
Phosphonic acid, [2-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]ethyl]- (9CI)
CAS Number:
113811-49-7
Molecular Formula:
C17H21N8O4P
Molecular Weight:
432.3736
IUPAC Name:
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]ethylphosphonic acid
InChI:
InChI=1S/C17H21N8O4P/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)(H2,27,28,29)(H4,18,19,21,23,24)
InChI Key:
IGBHHGDWSNEKMX-UHFFFAOYSA-N
SMILES:
Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)NCCP(=O)(O)O)C
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.142g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
432.381g/mol
Monoisotopic Mass:
432.142g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
194A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.2
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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