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

C145H244N7O25P — CID 167704164

IUPAC1-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
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(COC(=O)CCC(=O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CC)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(COC(=O)CCC(=O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(OCCC#N)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CC)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[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/C79H42N5O16P.C66H26N2O9.88H2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51-92-66-54-65(55-67(56-66)93-52-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2)61-94-74(85)48-49-75(86)99-69-57-72(83-59-63(4)76(87)81-78(83)89)98-71(69)62-96-101(91,95-53-47-50-80)100-70-58-73(97-68(70)8-3)84-60-64(5)77(88)82-79(84)90;1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-48-73-58-50-57(51-59(52-58)74-49-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)55-75-63(69)46-47-64(70)77-61-53-62(76-60(61)7-3)68-54-56(4)65(71)67-66(68)72;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,54-56,59-60,68-73H,8,47-49,53,57-58,61-62H2,3-5H3,(H,81,87,89)(H,82,88,90);1-2,50-52,54,60-62H,7,46-47,53,55H2,3-4H3,(H,67,71,72);88*1H/t68-,69?,70?,71-,72-,73-,101?;60-,61?,62-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11......................................................................................../s1
InChIKeyYVTBPGNYFOFDHI-RNAXVPAJSA-N
MW2516.54 g/mol
LogP26.20
Rot. Bonds29

About 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

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 (PubChem CID 167704164) has the molecular formula C145H244N7O25P and a molecular weight of 2516.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID167704164
Molecular FormulaC145H244N7O25P
Molecular Weight2516.54 g/mol
Exact Mass2514.78
IUPAC Name1-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
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(COC(=O)CCC(=O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CC)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(COC(=O)CCC(=O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(OCCC#N)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CC)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[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/C79H42N5O16P.C66H26N2O9.88H2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51-92-66-54-65(55-67(56-66)93-52-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2)61-94-74(85)48-49-75(86)99-69-57-72(83-59-63(4)76(87)81-78(83)89)98-71(69)62-96-101(91,95-53-47-50-80)100-70-58-73(97-68(70)8-3)84-60-64(5)77(88)82-79(84)90;1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-48-73-58-50-57(51-59(52-58)74-49-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)55-75-63(69)46-47-64(70)77-61-53-62(76-60(61)7-3)68-54-56(4)65(71)67-66(68)72;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,54-56,59-60,68-73H,8,47-49,53,57-58,61-62H2,3-5H3,(H,81,87,89)(H,82,88,90);1-2,50-52,54,60-62H,7,46-47,53,55H2,3-4H3,(H,67,71,72);88*1H/t68-,69?,70?,71-,72-,73-,101?;60-,61?,62-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11......................................................................................../s1
InChIKeyYVTBPGNYFOFDHI-RNAXVPAJSA-N
XLogP26.20
TPSA402.94 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002516.54
LogP ≤ 526.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Analyze 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 with MolForge

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Related Compounds

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
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
(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
4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198
[3-[2-cyanoethoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46864855
[(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
4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate
CID 156662957
[(2R,3S,5R)-2-[[[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(difluoromethylidene)-2-(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-oxopentanoate
CID 15404731
[(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-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 23419520
[8-[2-cyanoethoxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxy-4-methyl-5-oxo-12-oxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,7-dien-10-yl] 4-oxo-4-(propylamino)butanoate
CID 170035865

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1cc(COC(=O)CCC(=O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CC)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(COC(=O)CCC(=O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(OCCC#N)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CC)cc(OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[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 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?
The InChIKey is YVTBPGNYFOFDHI-RNAXVPAJSA-N. The full InChI is InChI=1S/C79H42N5O16P.C66H26N2O9.88H2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51-92-66-54-65(55-67(56-66)93-52-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2)61-94-74(85)48-49-75(86)99-69-57-72(83-59-63(4)76(87)81-78(83)89)98-71(69)62-96-101(91,95-53-47-50-80)100-70-58-73(97-68(70)8-3)84-60-64(5)77(88)82-79(84)90;1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-48-73-58-50-57(51-59(52-58)74-49-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)55-75-63(69)46-47-64(70)77-61-53-62(76-60(61)7-3)68-54-56(4)65(71)67-66(68)72;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,54-56,59-60,68-73H,8,47-49,53,57-58,61-62H2,3-5H3,(H,81,87,89)(H,82,88,90);1-2,50-52,54,60-62H,7,46-47,53,55H2,3-4H3,(H,67,71,72);88*1H/t68-,69?,70?,71-,72-,73-,101?;60-,61?,62-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11......................................................................................../s1.
What are the key properties of 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?
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 has a molecular weight of 2516.54 g/mol, XLogP of 26.20, 29 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167704164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).