Compound Summary for: CID 23724719

Molecular Formula: C37H58N7O18P3S   Molecular Weight: 1013.878806   InChIKey: IEENEQSEOWXDQK-XZBPECGBSA-N
Compound Information
CID 23724719
Create Date: 2008-02-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1013.878806 [g/mol]
Molecular FormulaC37H58N7O18P3S
XLogP3-AA-2
H-Bond Donor9
H-Bond Acceptor23
Rotatable Bond Count28
Exact Mass1013.277189
MonoIsotopic Mass1013.277189
Topological Polar Surface Area406
Heavy Atom Count66
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC NameS-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hex-2-enethioate
InChIInChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-,12-9+/t23-,24-,26+,30+,31+,32?,36+/m0/s1
InChIKeyIEENEQSEOWXDQK-XZBPECGBSA-N
Canonical SMILESCCC=CCC1C(CCC1=O)CCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O
Isomeric SMILESCC/C=C\C[C@H]1[C@H](CCC1=O)CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O
Old Version Substance Information