(2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen

C185H294ClN15O30P2 — CID 167708605

IUPAC(2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(Cn2ccc3cc(CNC(=O)CCC(=O)OC4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CC)ccc32)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(Cn2ccc3cc(CNC(=O)CCC(=O)OC4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(OCCC#N)OC4[C@@H]5OC[C@]4(CC)O[C@H]5n4cc(C)c(=O)[nH]c4=O)ccc32)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.CC[C@]12CO[C@@H](C1OP(OCCC#N)N(C(C)C)C(C)C)[C@H](n1cc(C)c(=O)[nH]c1=O)O2.[2H]Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C89H50N7O16P.C75H34N4O8.C21H33N4O6P.ClH.88H2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-55-104-74-59-72(60-75(61-74)105-56-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2)66-94-54-52-73-58-71(48-49-76(73)94)63-91-79(97)50-51-81(98)110-77-62-80(95-64-69(4)84(99)92-87(95)101)109-78(77)67-108-113(103,107-57-47-53-90)112-83-82-86(111-89(83,8-3)68-106-82)96-65-70(5)85(100)93-88(96)102;1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52-84-66-55-64(56-67(57-66)85-53-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)61-78-51-50-65-54-63(46-47-68(65)78)59-76-71(80)48-49-73(81)87-70-58-72(86-69(70)7-3)79-60-62(4)74(82)77-75(79)83;1-7-21-12-28-16(19(30-21)24-11-15(6)18(26)23-20(24)27)17(21)31-32(29-10-8-9-22)25(13(2)3)14(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,48-49,52,54,58-61,64-65,77-78,80,82-83,86H,8,47,50-51,57,62-63,66-68H2,3-5H3,(H,91,97)(H,92,99,101)(H,93,100,102);1-2,46-47,50-51,54-57,60,69-70,72H,7,48-49,58-59,61H2,3-4H3,(H,76,80)(H,77,82,83);11,13-14,16-17,19H,7-8,10,12H2,1-6H3,(H,23,26,27);89*1H/t77?,78-,80-,82+,83?,86-,89+,113?;69-,70?,72-;16-,17?,19+,21-,32?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m110........................................................................................./s1/i/hD
InChIKeyZMFUGPWKRUJKER-BGQXFEFLSA-N
MW3306.87 g/mol
LogP31.74
Rot. Bonds43

About (2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen

(2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen (PubChem CID 167708605) has the molecular formula C185H294ClN15O30P2 and a molecular weight of 3306.87 g/mol. Its IUPAC name is (2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen.

Molecular Properties

Compound Name(2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen
PubChem CID167708605
Molecular FormulaC185H294ClN15O30P2
Molecular Weight3306.87 g/mol
Exact Mass3304.12
IUPAC Name(2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(Cn2ccc3cc(CNC(=O)CCC(=O)OC4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CC)ccc32)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(Cn2ccc3cc(CNC(=O)CCC(=O)OC4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(OCCC#N)OC4[C@@H]5OC[C@]4(CC)O[C@H]5n4cc(C)c(=O)[nH]c4=O)ccc32)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.CC[C@]12CO[C@@H](C1OP(OCCC#N)N(C(C)C)C(C)C)[C@H](n1cc(C)c(=O)[nH]c1=O)O2.[2H]Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C89H50N7O16P.C75H34N4O8.C21H33N4O6P.ClH.88H2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-55-104-74-59-72(60-75(61-74)105-56-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2)66-94-54-52-73-58-71(48-49-76(73)94)63-91-79(97)50-51-81(98)110-77-62-80(95-64-69(4)84(99)92-87(95)101)109-78(77)67-108-113(103,107-57-47-53-90)112-83-82-86(111-89(83,8-3)68-106-82)96-65-70(5)85(100)93-88(96)102;1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52-84-66-55-64(56-67(57-66)85-53-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)61-78-51-50-65-54-63(46-47-68(65)78)59-76-71(80)48-49-73(81)87-70-58-72(86-69(70)7-3)79-60-62(4)74(82)77-75(79)83;1-7-21-12-28-16(19(30-21)24-11-15(6)18(26)23-20(24)27)17(21)31-32(29-10-8-9-22)25(13(2)3)14(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,48-49,52,54,58-61,64-65,77-78,80,82-83,86H,8,47,50-51,57,62-63,66-68H2,3-5H3,(H,91,97)(H,92,99,101)(H,93,100,102);1-2,46-47,50-51,54-57,60,69-70,72H,7,48-49,58-59,61H2,3-4H3,(H,76,80)(H,77,82,83);11,13-14,16-17,19H,7-8,10,12H2,1-6H3,(H,23,26,27);89*1H/t77?,78-,80-,82+,83?,86-,89+,113?;69-,70?,72-;16-,17?,19+,21-,32?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m110........................................................................................./s1/i/hD
InChIKeyZMFUGPWKRUJKER-BGQXFEFLSA-N
XLogP31.74
TPSA546.44 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds43
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003306.87
LogP ≤ 531.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Analyze (2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen with MolForge

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Related Compounds

1-O-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[(2R,5R)-2-[[2-cyanoethoxy-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;1-O-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen
CID 167704164
[(2R,3S,5R)-2-[[[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[5-methyl-2,4-dioxo-3-[4-(4,8,12,16-tetramethylheptadecoxy)benzoyl]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[3,4,5-tris(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]butanoate
CID 71811554
[2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
CID 158997938
[(2R,3R,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 71028552
[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[3,5-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methylamino]-4-oxobutanoate
CID 71811634
1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate
CID 167668199
1-O-[[6-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methoxy]naphthalen-2-yl]methyl] 4-O-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate
CID 167551082
3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 67653281
1-O-[[2,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl] 4-O-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanedioate;molecular hydrogen
CID 157190798
3-[[(1R,3R,4S,7R)-1-(1-deuterioethyl)-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58338767
3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 121290959
1-O-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2-O-(2-cyanophenyl) benzene-1,2-dicarboxylate
CID 59685278

Frequently Asked Questions

What is the IUPAC name of (2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen?
The IUPAC name of (2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen (CID 167708605) is (2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen.
What is the SMILES notation for (2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen?
The canonical SMILES for (2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(Cn2ccc3cc(CNC(=O)CCC(=O)OC4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CC)ccc32)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(Cn2ccc3cc(CNC(=O)CCC(=O)OC4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(OCCC#N)OC4[C@@H]5OC[C@]4(CC)O[C@H]5n4cc(C)c(=O)[nH]c4=O)ccc32)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.CC[C@]12CO[C@@H](C1OP(OCCC#N)N(C(C)C)C(C)C)[C@H](n1cc(C)c(=O)[nH]c1=O)O2.[2H]Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen?
The InChIKey is ZMFUGPWKRUJKER-BGQXFEFLSA-N. The full InChI is InChI=1S/C89H50N7O16P.C75H34N4O8.C21H33N4O6P.ClH.88H2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-55-104-74-59-72(60-75(61-74)105-56-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2)66-94-54-52-73-58-71(48-49-76(73)94)63-91-79(97)50-51-81(98)110-77-62-80(95-64-69(4)84(99)92-87(95)101)109-78(77)67-108-113(103,107-57-47-53-90)112-83-82-86(111-89(83,8-3)68-106-82)96-65-70(5)85(100)93-88(96)102;1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52-84-66-55-64(56-67(57-66)85-53-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)61-78-51-50-65-54-63(46-47-68(65)78)59-76-71(80)48-49-73(81)87-70-58-72(86-69(70)7-3)79-60-62(4)74(82)77-75(79)83;1-7-21-12-28-16(19(30-21)24-11-15(6)18(26)23-20(24)27)17(21)31-32(29-10-8-9-22)25(13(2)3)14(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,48-49,52,54,58-61,64-65,77-78,80,82-83,86H,8,47,50-51,57,62-63,66-68H2,3-5H3,(H,91,97)(H,92,99,101)(H,93,100,102);1-2,46-47,50-51,54-57,60,69-70,72H,7,48-49,58-59,61H2,3-4H3,(H,76,80)(H,77,82,83);11,13-14,16-17,19H,7-8,10,12H2,1-6H3,(H,23,26,27);89*1H/t77?,78-,80-,82+,83?,86-,89+,113?;69-,70?,72-;16-,17?,19+,21-,32?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m110........................................................................................./s1/i/hD.
What are the key properties of (2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen?
(2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen has a molecular weight of 3306.87 g/mol, XLogP of 31.74, 43 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2H)chlorane;[(2R,5R)-2-[[2-cyanoethoxy-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;3-[[di(propan-2-yl)amino]-[[(1S,3R,4S)-1-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy]phosphanyl]oxypropanenitrile;[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-[[1-[[3,5-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)phenyl]methyl]indol-5-yl]methylamino]-4-oxobutanoate;molecular hydrogen is sourced from PubChem (CID 167708605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).