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13144-03-1 | Adenine, 9-(4-acetamido-4-deoxy-β-D-xylofuranosyl)-, 2',3',5'-triacetate (8CI)
CAS No: 13144-03-1 Catalog No: AG000W6U MDL No:
Product Description
Catalog Number:
AG000W6U
Chemical Name:
Adenine, 9-(4-acetamido-4-deoxy-β-D-xylofuranosyl)-, 2',3',5'-triacetate (8CI)
CAS Number:
13144-03-1
Molecular Formula:
C18H22N6O7
Molecular Weight:
434.4033
IUPAC Name:
[1-acetyl-3,4-diacetyloxy-5-(6-aminopurin-9-yl)pyrrolidin-2-yl]methyl acetate
InChI:
InChI=1S/C18H22N6O7/c1-8(25)24-12(5-29-9(2)26)14(30-10(3)27)15(31-11(4)28)18(24)23-7-22-13-16(19)20-6-21-17(13)23/h6-7,12,14-15,18H,5H2,1-4H3,(H2,19,20,21)
InChI Key:
BFPSTZZUEPACCS-UHFFFAOYSA-N
SMILES:
CC(=O)OC1C(OC(=O)C)C(N(C1n1cnc2c1ncnc2N)C(=O)C)COC(=O)C
NSC Number:
107178
Properties
Complexity:
736
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
434.155g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
434.409g/mol
Monoisotopic Mass:
434.155g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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