Compound Summary for: CID 25245721

Molecular Formula: C28H36N7O17P3S-4   Molecular Weight: 867.608426   InChIKey: VEVJTUNLALKRNO-UHFFFAOYSA-J
Compound Information
CID 25245721
Create Date: 2009-05-14
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 867.608426 [g/mol]
Molecular FormulaC28H36N7O17P3S-4
XLogP3-AA-4.3
H-Bond Donor5
H-Bond Acceptor22
Rotatable Bond Count20
Exact Mass867.110124
MonoIsotopic Mass867.110124
Topological Polar Surface Area400
Heavy Atom Count56
Formal Charge-4
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(2-benzoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
InChIInChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4
InChIKeyVEVJTUNLALKRNO-UHFFFAOYSA-J
Canonical SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O
Isomeric SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O
Old Version Substance Information