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20201-56-3 | 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-6-bromo-7-β-D-ribofuranosyl-
CAS No: 20201-56-3 Catalog No: AG00280U MDL No:
Product Description
Catalog Number:
AG00280U
Chemical Name:
7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-6-bromo-7-β-D-ribofuranosyl-
CAS Number:
20201-56-3
Molecular Formula:
C12H14BrN5O5
Molecular Weight:
388.1741
IUPAC Name:
4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
InChI:
InChI=1S/C12H14BrN5O5/c13-8-4(10(15)22)5-9(14)16-2-17-11(5)18(8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,19-21H,1H2,(H2,15,22)(H2,14,16,17)/t3-,6-,7-,12-/m1/s1
InChI Key:
DMXIHKQKBYZIHM-OHOOMVFDSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c2ncnc(c2c(c1Br)C(=O)N)N
UNII:
80R63V3T43
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
387.018g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
388.178g/mol
Monoisotopic Mass:
387.018g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
170A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.4
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