4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate

C175H226N50O36S4 — CID 159915827

IUPAC4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate
SMILESC=C1C=C(C(CC)CCCC)NC(NC(=O)Nc2cc(NC(=O)Nc3nc(=O)cc(C(CC)CCCC)[nH]3)ccc2/N=N/c2ccc3ccccc3c2)=N1.C=C1C=C(C)N=C(NC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCN(CCOC(=O)NCC(C)(C)CC(C)CCNC(=O)Nc2nc(C)cc(=O)[nH]2)c2ccc(/N=N/c3ccc(OC)cc3)cc2)N1.C=C1C=C(C)N=C(NC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCN(CCOC(=O)NCC(C)(C)CC(C)CCNC(=O)Nc2nc(C)cc(=O)[nH]2)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)N1.C=C1CC(C)NC(NC(=O)Nc2ccc(SOOO)c(/N=N/c3c(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5cc(NC(=O)Nc6nc(=O)cc(C)[nH]6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)=N1
InChIInChI=1S/C50H73N13O8.C49H70N14O9.C41H50N10O3.C35H33N13O16S4/c1-33(19-21-51-45(65)59-43-55-35(3)27-36(4)56-43)29-49(6,7)31-53-47(67)70-25-23-63(40-15-11-38(12-16-40)61-62-39-13-17-41(69-10)18-14-39)24-26-71-48(68)54-32-50(8,9)30-34(2)20-22-52-46(66)60-44-57-37(5)28-42(64)58-44;1-32(18-20-50-44(65)58-42-54-34(3)26-35(4)55-42)28-48(6,7)30-52-46(67)71-24-22-62(39-14-10-37(11-15-39)60-61-38-12-16-40(17-13-38)63(69)70)23-25-72-47(68)53-31-49(8,9)29-33(2)19-21-51-45(66)59-43-56-36(5)27-41(64)57-43;1-6-10-14-27(8-3)34-22-26(5)42-38(44-34)48-41(54)46-36-24-31(20-21-33(36)51-50-32-19-18-29-16-12-13-17-30(29)23-32)43-40(53)49-39-45-35(25-37(52)47-39)28(9-4)15-11-7-2;1-14-8-15(2)38-32(37-14)43-34(51)40-18-4-6-22(65-63-61-53)20(12-18)45-48-30-25(68(58,59)60)11-17-10-23(66-64-62-54)29(31(50)27(17)28(30)36)47-46-21-13-19(5-7-24(21)67(55,56)57)41-35(52)44-33-39-16(3)9-26(49)42-33/h11-18,27-28,33-34H,3,19-26,29-32H2,1-2,4-10H3,(H,53,67)(H,54,68)(H3,51,55,56,59,65)(H3,52,57,58,60,64,66);10-17,26-27,32-33H,3,18-25,28-31H2,1-2,4-9H3,(H,52,67)(H,53,68)(H3,50,54,55,58,65)(H3,51,56,57,59,64,66);12-13,16-25,27-28H,5-11,14-15H2,1-4H3,(H3,42,44,46,48,54)(H3,43,45,47,49,52,53);4-7,9-13,15,50,53-54H,1,8,36H2,2-3H3,(H,55,56,57)(H,58,59,60)(H3,37,38,40,43,51)(H3,39,41,42,44,49,52)/b62-61+;61-60+;51-50+;47-46+,48-45+
InChIKeyNXTMPZHWXPOYQR-CWGMTJEVSA-N
MW3734.31 g/mol
LogP33.27
Rot. Bonds80

About 4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate

4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate (PubChem CID 159915827) has the molecular formula C175H226N50O36S4 and a molecular weight of 3734.31 g/mol. Its IUPAC name is 4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate.

Molecular Properties

Compound Name4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate
PubChem CID159915827
Molecular FormulaC175H226N50O36S4
Molecular Weight3734.31 g/mol
Exact Mass3731.63
IUPAC Name4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate
SMILESC=C1C=C(C(CC)CCCC)NC(NC(=O)Nc2cc(NC(=O)Nc3nc(=O)cc(C(CC)CCCC)[nH]3)ccc2/N=N/c2ccc3ccccc3c2)=N1.C=C1C=C(C)N=C(NC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCN(CCOC(=O)NCC(C)(C)CC(C)CCNC(=O)Nc2nc(C)cc(=O)[nH]2)c2ccc(/N=N/c3ccc(OC)cc3)cc2)N1.C=C1C=C(C)N=C(NC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCN(CCOC(=O)NCC(C)(C)CC(C)CCNC(=O)Nc2nc(C)cc(=O)[nH]2)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)N1.C=C1CC(C)NC(NC(=O)Nc2ccc(SOOO)c(/N=N/c3c(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5cc(NC(=O)Nc6nc(=O)cc(C)[nH]6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)=N1
InChIInChI=1S/C50H73N13O8.C49H70N14O9.C41H50N10O3.C35H33N13O16S4/c1-33(19-21-51-45(65)59-43-55-35(3)27-36(4)56-43)29-49(6,7)31-53-47(67)70-25-23-63(40-15-11-38(12-16-40)61-62-39-13-17-41(69-10)18-14-39)24-26-71-48(68)54-32-50(8,9)30-34(2)20-22-52-46(66)60-44-57-37(5)28-42(64)58-44;1-32(18-20-50-44(65)58-42-54-34(3)26-35(4)55-42)28-48(6,7)30-52-46(67)71-24-22-62(39-14-10-37(11-15-39)60-61-38-12-16-40(17-13-38)63(69)70)23-25-72-47(68)53-31-49(8,9)29-33(2)19-21-51-45(66)59-43-56-36(5)27-41(64)57-43;1-6-10-14-27(8-3)34-22-26(5)42-38(44-34)48-41(54)46-36-24-31(20-21-33(36)51-50-32-19-18-29-16-12-13-17-30(29)23-32)43-40(53)49-39-45-35(25-37(52)47-39)28(9-4)15-11-7-2;1-14-8-15(2)38-32(37-14)43-34(51)40-18-4-6-22(65-63-61-53)20(12-18)45-48-30-25(68(58,59)60)11-17-10-23(66-64-62-54)29(31(50)27(17)28(30)36)47-46-21-13-19(5-7-24(21)67(55,56)57)41-35(52)44-33-39-16(3)9-26(49)42-33/h11-18,27-28,33-34H,3,19-26,29-32H2,1-2,4-10H3,(H,53,67)(H,54,68)(H3,51,55,56,59,65)(H3,52,57,58,60,64,66);10-17,26-27,32-33H,3,18-25,28-31H2,1-2,4-9H3,(H,52,67)(H,53,68)(H3,50,54,55,58,65)(H3,51,56,57,59,64,66);12-13,16-25,27-28H,5-11,14-15H2,1-4H3,(H3,42,44,46,48,54)(H3,43,45,47,49,52,53);4-7,9-13,15,50,53-54H,1,8,36H2,2-3H3,(H,55,56,57)(H,58,59,60)(H3,37,38,40,43,51)(H3,39,41,42,44,49,52)/b62-61+;61-60+;51-50+;47-46+,48-45+
InChIKeyNXTMPZHWXPOYQR-CWGMTJEVSA-N
XLogP33.27
TPSA1177.74 Ų
H-Bond Donors34
H-Bond Acceptors61
Rotatable Bonds80
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003734.31
LogP ≤ 533.27
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate with MolForge

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Related Compounds

4-amino-5-hydroxy-6-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-3-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 136636358
4-amino-3-[[4-[[4-[[8-amino-1-hydroxy-5-sulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[(4-nitrophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 89317396
4-amino-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-[[5-hydroxy-6-[[4-nitro-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-7-sulfinooxynaphthalene-2-sulfonic acid
CID 91867592
4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135587762
4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135978947
4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135991185
5-amino-3-[[5-(5-fluoro-2,4-dinitroanilino)-2-sulfophenyl]diazenyl]-4-hydroxy-7-(trihydroxy-λ4-sulfanyl)-6-[[4-[2-[trihydroxy(oxo)-λ6-sulfanyl]ethylperoxysulfanyl]phenyl]diazenyl]naphthalene-2-sulfonic acid;methane
CID 161062148
4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 91031884
3-[[4-amino-2-(trioxidanylsulfanyl)phenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135812885
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136660482
sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422237

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate?
The IUPAC name of 4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate (CID 159915827) is 4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate.
What is the SMILES notation for 4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate?
The canonical SMILES for 4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate is C=C1C=C(C(CC)CCCC)NC(NC(=O)Nc2cc(NC(=O)Nc3nc(=O)cc(C(CC)CCCC)[nH]3)ccc2/N=N/c2ccc3ccccc3c2)=N1.C=C1C=C(C)N=C(NC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCN(CCOC(=O)NCC(C)(C)CC(C)CCNC(=O)Nc2nc(C)cc(=O)[nH]2)c2ccc(/N=N/c3ccc(OC)cc3)cc2)N1.C=C1C=C(C)N=C(NC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCN(CCOC(=O)NCC(C)(C)CC(C)CCNC(=O)Nc2nc(C)cc(=O)[nH]2)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)N1.C=C1CC(C)NC(NC(=O)Nc2ccc(SOOO)c(/N=N/c3c(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5cc(NC(=O)Nc6nc(=O)cc(C)[nH]6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)=N1.
What is the InChIKey of 4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate?
The InChIKey is NXTMPZHWXPOYQR-CWGMTJEVSA-N. The full InChI is InChI=1S/C50H73N13O8.C49H70N14O9.C41H50N10O3.C35H33N13O16S4/c1-33(19-21-51-45(65)59-43-55-35(3)27-36(4)56-43)29-49(6,7)31-53-47(67)70-25-23-63(40-15-11-38(12-16-40)61-62-39-13-17-41(69-10)18-14-39)24-26-71-48(68)54-32-50(8,9)30-34(2)20-22-52-46(66)60-44-57-37(5)28-42(64)58-44;1-32(18-20-50-44(65)58-42-54-34(3)26-35(4)55-42)28-48(6,7)30-52-46(67)71-24-22-62(39-14-10-37(11-15-39)60-61-38-12-16-40(17-13-38)63(69)70)23-25-72-47(68)53-31-49(8,9)29-33(2)19-21-51-45(66)59-43-56-36(5)27-41(64)57-43;1-6-10-14-27(8-3)34-22-26(5)42-38(44-34)48-41(54)46-36-24-31(20-21-33(36)51-50-32-19-18-29-16-12-13-17-30(29)23-32)43-40(53)49-39-45-35(25-37(52)47-39)28(9-4)15-11-7-2;1-14-8-15(2)38-32(37-14)43-34(51)40-18-4-6-22(65-63-61-53)20(12-18)45-48-30-25(68(58,59)60)11-17-10-23(66-64-62-54)29(31(50)27(17)28(30)36)47-46-21-13-19(5-7-24(21)67(55,56)57)41-35(52)44-33-39-16(3)9-26(49)42-33/h11-18,27-28,33-34H,3,19-26,29-32H2,1-2,4-10H3,(H,53,67)(H,54,68)(H3,51,55,56,59,65)(H3,52,57,58,60,64,66);10-17,26-27,32-33H,3,18-25,28-31H2,1-2,4-9H3,(H,52,67)(H,53,68)(H3,50,54,55,58,65)(H3,51,56,57,59,64,66);12-13,16-25,27-28H,5-11,14-15H2,1-4H3,(H3,42,44,46,48,54)(H3,43,45,47,49,52,53);4-7,9-13,15,50,53-54H,1,8,36H2,2-3H3,(H,55,56,57)(H,58,59,60)(H3,37,38,40,43,51)(H3,39,41,42,44,49,52)/b62-61+;61-60+;51-50+;47-46+,48-45+.
What are the key properties of 4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate?
4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate has a molecular weight of 3734.31 g/mol, XLogP of 33.27, 80 rotatable bonds, 34 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-3-[[5-[(6-methyl-4-methylidene-5,6-dihydro-1H-pyrimidin-2-yl)carbamoylamino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[5-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-sulfophenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;1-(6-heptan-3-yl-4-methylidene-1H-pyrimidin-2-yl)-3-[5-[(6-heptan-3-yl-4-oxo-1H-pyrimidin-2-yl)carbamoylamino]-2-(naphthalen-2-yldiazenyl)phenyl]urea;2-[4-[(4-methoxyphenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate;2-[4-[(4-nitrophenyl)diazenyl]-N-[2-[[2,2,4-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]anilino]ethyl N-[2,2,4-trimethyl-6-[(4-methyl-6-methylidene-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamate is sourced from PubChem (CID 159915827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).