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30345-91-6 | 1H-Purine-2,6-dione, 3,9-dihydro-3-methoxy-
CAS No: 30345-91-6 Catalog No: AG002ZTU MDL No:
Product Description
Catalog Number:
AG002ZTU
Chemical Name:
1H-Purine-2,6-dione, 3,9-dihydro-3-methoxy-
CAS Number:
30345-91-6
Molecular Formula:
C6H6N4O3
Molecular Weight:
182.1368
IUPAC Name:
3-methoxy-7H-purine-2,6-dione
InChI:
InChI=1S/C6H6N4O3/c1-13-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChI Key:
MTDDRMZQPQLXPK-UHFFFAOYSA-N
SMILES:
COn1c(=O)[nH]c(=O)c2c1[nH]cn2
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.044g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
182.139g/mol
Monoisotopic Mass:
182.044g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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