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76319-84-1 | 2-[4-AMINO-5-(2-BROMO-VINYL)-PYRROLO[2,3-D]PYRIMIDIN-7-YL]-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
CAS No: 76319-84-1 Catalog No: AG0056EF MDL No:
Product Description
Catalog Number:
AG0056EF
Chemical Name:
2-[4-AMINO-5-(2-BROMO-VINYL)-PYRROLO[2,3-D]PYRIMIDIN-7-YL]-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
CAS Number:
76319-84-1
Molecular Formula:
C13H15BrN4O4
Molecular Weight:
371.1866
IUPAC Name:
(2R,3R,4S,5R)-2-[4-amino-5-[(E)-2-bromoethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C13H15BrN4O4/c14-2-1-6-3-18(12-8(6)11(15)16-5-17-12)13-10(21)9(20)7(4-19)22-13/h1-3,5,7,9-10,13,19-21H,4H2,(H2,15,16,17)/b2-1+/t7-,9-,10-,13-/m1/s1
InChI Key:
YYERBORFPOTPMP-NESUXYNQSA-N
SMILES:
BrC=Cc1cn(c2c1c(N)ncn2)C1OC(C(C1O)O)CO
Properties
Complexity:
429
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
1
Exact Mass:
370.028g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
371.191g/mol
Monoisotopic Mass:
370.028g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
Literature
| Title | Journal |
|---|---|
| Antiviral activity of C-5 substituted tubercidin analogues. | Journal of medicinal chemistry 19840301 |
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