Compound Summary for: CID 23724717

Molecular Formula: C39H62N7O19P3S   Molecular Weight: 1057.931366   InChIKey: YYCCMACTOAJGGW-JLHHJELJSA-N
Compound Information
CID 23724717
Create Date: 2008-02-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1057.931366 [g/mol]
Molecular FormulaC39H62N7O19P3S
XLogP3-AA-2
H-Bond Donor9
H-Bond Acceptor24
Rotatable Bond Count31
Exact Mass1057.303404
MonoIsotopic Mass1057.303404
Topological Polar Surface Area423
Heavy Atom Count69
Formal Charge0
Complexity1930
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] 3-oxo-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate
InChIInChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,26-,28+,32+,33+,34?,38+/m0/s1
InChIKeyYYCCMACTOAJGGW-JLHHJELJSA-N
Canonical SMILESCCC=CCC1C(CCC1=O)CCCCCC(=O)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)CCCCCC(=O)CC(=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