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127880-97-1 | 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-(2-deoxy-2-iodo-β-D-arabinofuranosyl)-
CAS No: 127880-97-1 Catalog No: AG000XIF MDL No:
Product Description
Catalog Number:
AG000XIF
Chemical Name:
7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-7-(2-deoxy-2-iodo-β-D-arabinofuranosyl)-
CAS Number:
127880-97-1
Molecular Formula:
C12H14IN5O4
Molecular Weight:
419.1751
IUPAC Name:
4-amino-7-[4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
InChI:
InChI=1S/C12H14IN5O4/c13-7-8(20)5(2-19)22-12(7)18-1-4(10(15)21)6-9(14)16-3-17-11(6)18/h1,3,5,7-8,12,19-20H,2H2,(H2,15,21)(H2,14,16,17)
InChI Key:
OOZJUZZEMXCESE-UHFFFAOYSA-N
SMILES:
OC[C@H]1O[C@H]([C@H]([C@@H]1O)I)n1cc(c2c1ncnc2N)C(=O)N
Properties
Complexity:
444
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
419.009g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
419.179g/mol
Monoisotopic Mass:
419.009g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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