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5968-90-1 | 9-((2R,3R,4S,5R);-3,4-Dihydroxy-5-(hydroxymethyl);tetrahydrofuran-2-yl);-9H-purine-2,6-diol dihydrate
CAS No: 5968-90-1 Catalog No: AG003VC3 MDL No:MFCD00005726
Product Description
Catalog Number:
AG003VC3
Chemical Name:
9-((2R,3R,4S,5R);-3,4-Dihydroxy-5-(hydroxymethyl);tetrahydrofuran-2-yl);-9H-purine-2,6-diol dihydrate
CAS Number:
5968-90-1
Molecular Formula:
C10H16N4O8
Molecular Weight:
320.2560
MDL Number:
MFCD00005726
IUPAC Name:
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;dihydrate
InChI:
InChI=1S/C10H12N4O6.2H2O/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18;;/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19);2*1H2/t3-,5-,6-,9-;;/m1../s1
InChI Key:
ZCCPXSQIUORWCO-LGVAUZIVSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(O)nc2O.O.O
UNII:
1U62I480SP
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
320.097g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
320.258g/mol
Monoisotopic Mass:
320.097g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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