Compound Summary for: CID 23724721

Molecular Formula: C37H58N7O19P3S   Molecular Weight: 1029.878206   InChIKey: ADGIRVMSHGGGHU-VITLBFIYSA-N
Compound Information
CID 23724721
Create Date: 2008-02-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1029.878206 [g/mol]
Molecular FormulaC37H58N7O19P3S
XLogP3-AA-3.1
H-Bond Donor9
H-Bond Acceptor24
Rotatable Bond Count29
Exact Mass1029.272104
MonoIsotopic Mass1029.272104
Topological Polar Surface Area423
Heavy Atom Count67
Formal Charge0
Complexity1900
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-6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate
InChIInChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,24-,26+,30+,31+,32?,36+/m0/s1
InChIKeyADGIRVMSHGGGHU-VITLBFIYSA-N
Canonical SMILESCCC=CCC1C(CCC1=O)CCCC(=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)CCCC(=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