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828300-38-5 | 2,4(3H,5H)-Pyrimidinedione, 6-amino-5,5-bis(1-methylethyl)-, hydrate(2:1)
CAS No: 828300-38-5 Catalog No: AG0055OQ MDL No:
Product Description
Catalog Number:
AG0055OQ
Chemical Name:
2,4(3H,5H)-Pyrimidinedione, 6-amino-5,5-bis(1-methylethyl)-, hydrate(2:1)
CAS Number:
828300-38-5
Molecular Formula:
C20H36N6O5
Molecular Weight:
440.5370
IUPAC Name:
6-amino-5,5-di(propan-2-yl)pyrimidine-2,4-dione;hydrate
InChI:
InChI=1S/2C10H17N3O2.H2O/c2*1-5(2)10(6(3)4)7(11)12-9(15)13-8(10)14;/h2*5-6H,1-4H3,(H3,11,12,13,14,15);1H2
InChI Key:
VRGYOYPFSGYKCN-UHFFFAOYSA-N
SMILES:
O=C1NC(=O)C(C(=N1)N)(C(C)C)C(C)C.O=C1NC(=O)C(C(=N1)N)(C(C)C)C(C)C.O
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.275g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
440.545g/mol
Monoisotopic Mass:
440.275g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
170A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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