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119631-05-9 | Adenosine, 8-[[2-chloro-4-(hydroxymethyl)phenyl]amino]-2'-deoxy- (9CI)
CAS No: 119631-05-9 Catalog No: AG000PEC MDL No:
Product Description
Catalog Number:
AG000PEC
Chemical Name:
Adenosine, 8-[[2-chloro-4-(hydroxymethyl)phenyl]amino]-2'-deoxy- (9CI)
CAS Number:
119631-05-9
Molecular Formula:
C17H19ClN6O4
Molecular Weight:
406.8236
IUPAC Name:
(2R,3S,5R)-5-[6-amino-8-[2-chloro-4-(hydroxymethyl)anilino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
InChI:
InChI=1S/C17H19ClN6O4/c18-9-3-8(5-25)1-2-10(9)22-17-23-14-15(19)20-7-21-16(14)24(17)13-4-11(27)12(6-26)28-13/h1-3,7,11-13,25-27H,4-6H2,(H,22,23)(H2,19,20,21)/t11-,12+,13+/m0/s1
InChI Key:
SDLGUEFJMNQSAG-YNEHKIRRSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1O)n1c(Nc2ccc(cc2Cl)CO)nc2c1ncnc2N
Properties
Complexity:
536
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
406.116g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
406.827g/mol
Monoisotopic Mass:
406.116g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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