Compound Summary for: CID 23724723

Molecular Formula: C35H54N7O18P3S   Molecular Weight: 985.825646   InChIKey: QSAQFDYWYNLXEC-IFIHXBIBSA-N
Compound Information
CID 23724723
Create Date: 2008-02-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 985.825646 [g/mol]
Molecular FormulaC35H54N7O18P3S
XLogP3-AA-3.1
H-Bond Donor9
H-Bond Acceptor23
Rotatable Bond Count26
Exact Mass985.245889
MonoIsotopic Mass985.245889
Topological Polar Surface Area406
Heavy Atom Count64
Formal Charge0
Complexity1830
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)-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]but-2-enethioate
InChIInChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,10-7+/t21-,22-,24+,28+,29+,30?,34+/m0/s1
InChIKeyQSAQFDYWYNLXEC-IFIHXBIBSA-N
Canonical SMILESCCC=CCC1C(CCC1=O)CC=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)C/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