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163042-96-4 | β-D-Ribofuranuronamide, 1-[2-chloro-6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-1-deoxy-N-methyl-
CAS No: 163042-96-4 Catalog No: AG001TN0 MDL No:MFCD01861178
Product Description
Catalog Number:
AG001TN0
Chemical Name:
β-D-Ribofuranuronamide, 1-[2-chloro-6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-1-deoxy-N-methyl-
CAS Number:
163042-96-4
Molecular Formula:
C18H18ClIN6O4
Molecular Weight:
544.7308
MDL Number:
MFCD01861178
IUPAC Name:
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
InChI:
InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
InChI Key:
IPSYPUKKXMNCNQ-PFHKOEEOSA-N
SMILES:
CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)I
UNII:
Z07JR07J6C
Properties
Complexity:
623
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
544.012g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
544.734g/mol
Monoisotopic Mass:
544.012g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
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