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114748-71-9 | Acetamide, N-[3-[4-amino-7-[(2R,5S)-tetrahydro-5-(hydroxymethyl)-2-furanyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-propyn-1-yl]-2,2,2-trifluoro-
CAS No: 114748-71-9 Catalog No: AG000F5L MDL No:
Product Description
Catalog Number:
AG000F5L
Chemical Name:
Acetamide, N-[3-[4-amino-7-[(2R,5S)-tetrahydro-5-(hydroxymethyl)-2-furanyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-propyn-1-yl]-2,2,2-trifluoro-
CAS Number:
114748-71-9
Molecular Formula:
C16H16F3N5O3
Molecular Weight:
383.3251
IUPAC Name:
N-[3-[4-amino-7-[5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
InChI:
InChI=1S/C16H16F3N5O3/c17-16(18,19)15(26)21-5-1-2-9-6-24(11-4-3-10(7-25)27-11)14-12(9)13(20)22-8-23-14/h6,8,10-11,25H,3-5,7H2,(H,21,26)(H2,20,22,23)
InChI Key:
WUXCPWCITSUNMX-UHFFFAOYSA-N
SMILES:
OC[C@@H]1CC[C@@H](O1)n1cc(c2c1ncnc2N)C#CCNC(=O)C(F)(F)F
Properties
Complexity:
619
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
383.121g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
383.331g/mol
Monoisotopic Mass:
383.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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