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1294481-82-5 | 9H-Purin-2-amine, 9-[(2R)-3,5-bis-O-(4-chlorobenzoyl)-2-deoxy-2-fluoro-2-methyl-β-D-erythro-pentofuranosyl]-6-chloro-
CAS No: 1294481-82-5 Catalog No: AG000Z4R MDL No:MFCD28501328
Product Description
Catalog Number:
AG000Z4R
Chemical Name:
9H-Purin-2-amine, 9-[(2R)-3,5-bis-O-(4-chlorobenzoyl)-2-deoxy-2-fluoro-2-methyl-β-D-erythro-pentofuranosyl]-6-chloro-
CAS Number:
1294481-82-5
Molecular Formula:
C25H19Cl3FN5O5
Molecular Weight:
594.8063
MDL Number:
MFCD28501328
IUPAC Name:
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxy-4-fluoro-4-methyloxolan-2-yl]methyl 4-chlorobenzoate
InChI:
InChI=1S/C25H19Cl3FN5O5/c1-25(29)18(39-22(36)13-4-8-15(27)9-5-13)16(10-37-21(35)12-2-6-14(26)7-3-12)38-23(25)34-11-31-17-19(28)32-24(30)33-20(17)34/h2-9,11,16,18,23H,10H2,1H3,(H2,30,32,33)/t16-,18-,23-,25-/m1/s1
InChI Key:
CWRGPCWFCOZJTQ-NMRNUDPRSA-N
SMILES:
Clc1ccc(cc1)C(=O)OC[C@H]1O[C@H]([C@]([C@@H]1OC(=O)c1ccc(cc1)Cl)(C)F)n1cnc2c1nc(N)nc2Cl
Properties
Complexity:
896
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
593.044g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
594.805g/mol
Monoisotopic Mass:
593.044g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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