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10032-22-1 | Phosphonium, [[2-amino-1,6-dihydro-6-oxo-5-(4-phenylbutyl)-4-pyrimidinyl]methyl]triphenyl-, bromide (1:1)
CAS No: 10032-22-1 Catalog No: AG0001MN MDL No:
Product Description
Catalog Number:
AG0001MN
Chemical Name:
Phosphonium, [[2-amino-1,6-dihydro-6-oxo-5-(4-phenylbutyl)-4-pyrimidinyl]methyl]triphenyl-, bromide (1:1)
CAS Number:
10032-22-1
Molecular Formula:
C33H33BrN3OP
Molecular Weight:
598.5124
IUPAC Name:
[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]methyl-triphenylphosphanium
InChI:
InChI=1S/C33H32N3OP/c34-33-35-31(30(32(37)36-33)24-14-13-17-26-15-5-1-6-16-26)25-38(27-18-7-2-8-19-27,28-20-9-3-10-21-28)29-22-11-4-12-23-29/h1-12,15-16,18-23H,13-14,17,24-25H2,(H2-,34,35,36,37)/p+1
InChI Key:
IURHDIFCZLLMPF-UHFFFAOYSA-O
SMILES:
Nc1[nH]c(=O)c(c(n1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CCCCc1ccccc1.[Br-]
Properties
Complexity:
782
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.236g/mol
Formal Charge:
1
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
518.621g/mol
Monoisotopic Mass:
518.236g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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