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80900-21-6 | 2,4(1H,3H)-Pyrimidinedione, 1-[3-(1H-purin-6-ylthio)propyl]-
CAS No: 80900-21-6 Catalog No: AG005IAE MDL No:
Product Description
Catalog Number:
AG005IAE
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[3-(1H-purin-6-ylthio)propyl]-
CAS Number:
80900-21-6
Molecular Formula:
C12H12N6O2S
Molecular Weight:
304.3277
IUPAC Name:
1-[3-(7H-purin-6-ylsulfanyl)propyl]pyrimidine-2,4-dione
InChI:
InChI=1S/C12H12N6O2S/c19-8-2-4-18(12(20)17-8)3-1-5-21-11-9-10(14-6-13-9)15-7-16-11/h2,4,6-7H,1,3,5H2,(H,17,19,20)(H,13,14,15,16)
InChI Key:
QIYTYDNKMMCHEE-UHFFFAOYSA-N
SMILES:
O=c1ccn(c(=O)[nH]1)CCCSc1[nH]cnc2c1ncn2
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
304.074g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
304.328g/mol
Monoisotopic Mass:
304.074g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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