Compound Summary for: CID 23724725

Molecular Formula: C35H54N7O19P3S   Molecular Weight: 1001.825046   InChIKey: QGJLCXXJEFRWHP-ZRHHFSRKSA-N
Compound Information
CID 23724725
Create Date: 2008-02-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1001.825046 [g/mol]
Molecular FormulaC35H54N7O19P3S
XLogP3-AA-4
H-Bond Donor9
H-Bond Acceptor24
Rotatable Bond Count27
Exact Mass1001.240803
MonoIsotopic Mass1001.240803
Topological Polar Surface Area423
Heavy Atom Count65
Formal Charge0
Complexity1860
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-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate
InChIInChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1
InChIKeyQGJLCXXJEFRWHP-ZRHHFSRKSA-N
Canonical SMILESCCC=CCC1C(CCC1=O)CC(=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)CC(=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