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74039-62-6 | 8-ALLYLTHEOPHYLLINE
CAS No: 74039-62-6 Catalog No: AG005I72 MDL No:
Product Description
Catalog Number:
AG005I72
Chemical Name:
8-ALLYLTHEOPHYLLINE
CAS Number:
74039-62-6
Molecular Formula:
C10H12N4O2
Molecular Weight:
220.2279
IUPAC Name:
1,3-dimethyl-8-prop-2-enyl-7H-purine-2,6-dione
InChI:
InChI=1S/C10H12N4O2/c1-4-5-6-11-7-8(12-6)13(2)10(16)14(3)9(7)15/h4H,1,5H2,2-3H3,(H,11,12)
InChI Key:
SUFDPQNULQXJTM-UHFFFAOYSA-N
SMILES:
C=CCc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
UNII:
JOJ1BV11GF
NSC Number:
14300
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.096g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.232g/mol
Monoisotopic Mass:
220.096g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
69.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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