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127945-86-2 | 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-amino-7-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-(methylthio)-
CAS No: 127945-86-2 Catalog No: AG000XLE MDL No:
Product Description
Catalog Number:
AG000XLE
Chemical Name:
7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-amino-7-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-(methylthio)-
CAS Number:
127945-86-2
Molecular Formula:
C12H15N5O3S
Molecular Weight:
309.3442
IUPAC Name:
4-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-6-methylsulfanylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
InChI:
InChI=1S/C12H15N5O3S/c1-21-12-8(2-13)9-10(14)15-5-16-11(9)17(12)6-20-7(3-18)4-19/h5,7,18-19H,3-4,6H2,1H3,(H2,14,15,16)
InChI Key:
UVWCAXPTMMSDLT-UHFFFAOYSA-N
SMILES:
OCC(OCn1c(SC)c(c2c1ncnc2N)C#N)CO
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.09g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
309.344g/mol
Monoisotopic Mass:
309.09g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
156A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
Literature
| Title | Journal |
|---|---|
| Synthesis and antiviral activity of some acyclic and C-acyclic pyrrolo[2,3-d]pyrimidine nucleoside analogues. | Journal of medicinal chemistry 19900801 |
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