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115991-76-9

115991-76-9 | 4,6-Pteridinedione, 2-amino-7-[(1S,2R)-1,2-dihydroxypropyl]-4a,5-dihydro-

CAS No: 115991-76-9 Catalog No: AG000HE8 MDL No:

Product Description

Catalog Number:
AG000HE8
Chemical Name:
4,6-Pteridinedione, 2-amino-7-[(1S,2R)-1,2-dihydroxypropyl]-4a,5-dihydro-
CAS Number:
115991-76-9
Molecular Formula:
C9H11N5O4
Molecular Weight:
253.2147
IUPAC Name:
2-amino-7-[(1S,2R)-1,2-dihydroxypropyl]-3,5-dihydropteridine-4,6-dione
InChI:
InChI=1S/C9H11N5O4/c1-2(15)5(16)3-7(17)12-4-6(11-3)13-9(10)14-8(4)18/h2,5,15-16H,1H3,(H,12,17)(H3,10,11,13,14,18)/t2-,5-/m1/s1
InChI Key:
IVLRTAQPNLWWKT-DUZGATOHSA-N
SMILES:
C[C@H]([C@H](C1=NC2=NC(=NC(=O)C2NC1=O)N)O)O

Properties

Complexity:
521  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
253.081g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
253.218g/mol
Monoisotopic Mass:
253.081g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.4  

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