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127880-86-8 | 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-amino-7-(2-amino-2-deoxy-β-D-arabinofuranosyl)-
CAS No: 127880-86-8 Catalog No: AG000XIL MDL No:
Product Description
Catalog Number:
AG000XIL
Chemical Name:
7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-amino-7-(2-amino-2-deoxy-β-D-arabinofuranosyl)-
CAS Number:
127880-86-8
Molecular Formula:
C12H14N6O3
Molecular Weight:
290.2780
IUPAC Name:
4-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
InChI:
InChI=1S/C12H14N6O3/c13-1-5-2-18(11-7(5)10(15)16-4-17-11)12-8(14)9(20)6(3-19)21-12/h2,4,6,8-9,12,19-20H,3,14H2,(H2,15,16,17)
InChI Key:
FLFLUOVFVHRXJX-UHFFFAOYSA-N
SMILES:
OC[C@H]1O[C@H]([C@H]([C@@H]1O)N)n1cc(c2c1ncnc2N)C#N
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
290.113g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
290.283g/mol
Monoisotopic Mass:
290.113g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
156A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.9
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