Compound Summary for: CID 23724715

Molecular Formula: C39H62N7O18P3S   Molecular Weight: 1041.931966   InChIKey: WDBPMRZYBZCIQE-PZZPGARMSA-N
Compound Information
CID 23724715
Create Date: 2008-02-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1041.931966 [g/mol]
Molecular FormulaC39H62N7O18P3S
XLogP3-AA-0.9
H-Bond Donor9
H-Bond Acceptor23
Rotatable Bond Count30
Exact Mass1041.308489
MonoIsotopic Mass1041.308489
Topological Polar Surface Area406
Heavy Atom Count68
Formal Charge0
Complexity1900
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)-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enethioate
InChIInChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-11+/t25-,26-,28+,32+,33+,34?,38+/m0/s1
InChIKeyWDBPMRZYBZCIQE-PZZPGARMSA-N
Canonical SMILESCCC=CCC1C(CCC1=O)CCCCCC=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)CCCCC/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