Compound Summary for: CID 23724722

Molecular Formula: C35H56N7O18P3S   Molecular Weight: 987.841526   InChIKey: YYUZYSVPFVOYLB-QXQVKYSUSA-N
Compound Information
CID 23724722
Create Date: 2008-02-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 987.841526 [g/mol]
Molecular FormulaC35H56N7O18P3S
XLogP3-AA-2.9
H-Bond Donor9
H-Bond Acceptor23
Rotatable Bond Count27
Exact Mass987.261539
MonoIsotopic Mass987.261539
Topological Polar Surface Area406
Heavy Atom Count64
Formal Charge0
Complexity1780
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
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] 4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate
InChIInChI=1S/C35H56N7O18P3S/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/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-/t21-,22-,24+,28+,29+,30?,34+/m0/s1
InChIKeyYYUZYSVPFVOYLB-QXQVKYSUSA-N
Canonical SMILESCCC=CCC1C(CCC1=O)CCCC(=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)CCCC(=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