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137896-02-7 | Acetamide, N-[6-chloro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-9H-purin-2-yl]-
CAS No: 137896-02-7 Catalog No: AG00141N MDL No:
Product Description
Catalog Number:
AG00141N
Chemical Name:
Acetamide, N-[6-chloro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-9H-purin-2-yl]-
CAS Number:
137896-02-7
Molecular Formula:
C18H20ClN5O8
Molecular Weight:
469.8331
IUPAC Name:
[(2R,3R,4R,5R)-5-(2-acetamido-6-chloropurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
InChI:
InChI=1S/C18H20ClN5O8/c1-7(25)21-18-22-15(19)12-16(23-18)24(6-20-12)17-14(31-10(4)28)13(30-9(3)27)11(32-17)5-29-8(2)26/h6,11,13-14,17H,5H2,1-4H3,(H,21,22,23,25)/t11-,13-,14-,17-/m1/s1
InChI Key:
OVXYEIBYTBNNFE-LSCFUAHRSA-N
SMILES:
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1nc(NC(=O)C)nc2Cl)COC(=O)C
Properties
Complexity:
757
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
469.1g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
469.835g/mol
Monoisotopic Mass:
469.1g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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