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1217542-13-6 | 2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, 1-(1-methylethyl) 9-propyl ester, 5-oxide
CAS No: 1217542-13-6 Catalog No: AG0015SQ MDL No:
Product Description
Catalog Number:
AG0015SQ
Chemical Name:
2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, 1-(1-methylethyl) 9-propyl ester, 5-oxide
CAS Number:
1217542-13-6
Molecular Formula:
C19H30N5O10P
Molecular Weight:
519.4428
IUPAC Name:
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate
InChI:
InChI=1S/C19H30N5O10P/c1-5-6-28-18(25)29-10-32-35(27,33-11-30-19(26)34-13(2)3)12-31-14(4)7-24-9-23-15-16(20)21-8-22-17(15)24/h8-9,13-14H,5-7,10-12H2,1-4H3,(H2,20,21,22)/t14-,35?/m1/s1
InChI Key:
FSHYLBFEGOTZGO-OAMPWVDCSA-N
SMILES:
CCCOC(=O)OCOP(=O)(CO[C@@H](Cn1cnc2c1ncnc2N)C)OCOC(=O)OC(C)C
Properties
Complexity:
718
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
519.173g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
519.448g/mol
Monoisotopic Mass:
519.173g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
185A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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