4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate

C258H236ClF3N22O43 — CID 176525950

IUPAC4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate
SMILESCC(C)(C)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.CC1(F)C[N+](=c2ccc3c(-c4cc(C(C)(C)C)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.CC1C[N+](=c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(N5CCC5)cc4oc-3c2)C1.CCC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(C)C5)cc-4oc3c2)C1.Nc1nc(OCc2ccc(CCC(=O)c3ccc(C(=O)[O-])c(-c4c5ccc(=[N+]6CCC6)cc-5oc5cc(N6CCC6)ccc45)c3)cc2)c2[nH]cnc2n1.O=C(CCCOCCOCCCCCCCl)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C([O-])c1ccccc1-c1c2ccc(=[N+]3CCC3)cc-2oc2cc(N3CCC3)ccc12.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C41H35N7O5.C38H43ClN2O6.C31H29F3N2O3.C31H25N3O7.C30H30N2O3.C29H28N2O3.C27H24N2O3.C26H22N2O3.5CO2/c42-41-45-38-37(43-23-44-38)39(46-41)52-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29(40(50)51)32(19-26)36-30-12-9-27(47-15-1-16-47)20-34(30)53-35-21-28(10-13-31(35)36)48-17-2-18-48;39-15-3-1-2-4-20-45-22-23-46-21-5-8-34(42)27-9-12-30(38(43)44)33(24-27)37-31-13-10-28(40-16-6-17-40)25-35(31)47-36-26-29(11-14-32(36)37)41-18-7-19-41;1-29(2,3)18-5-8-21(28(37)38)24(11-18)27-22-9-6-19(35-14-30(4,32)15-35)12-25(22)39-26-13-20(7-10-23(26)27)36-16-31(33,34)17-36;35-27-9-10-28(36)34(27)41-31(39)18-3-6-21(30(37)38)24(15-18)29-22-7-4-19(32-11-1-12-32)16-25(22)40-26-17-20(5-8-23(26)29)33-13-2-14-33;1-30(2,3)19-6-9-22(29(33)34)25(16-19)28-23-10-7-20(31-12-4-13-31)17-26(23)35-27-18-21(8-11-24(27)28)32-14-5-15-32;1-3-19-16-31(17-19)21-9-11-25-27(13-21)34-26-12-20(30-14-18(2)15-30)8-10-24(26)28(25)22-6-4-5-7-23(22)29(32)33;1-17-15-29(16-17)19-8-10-23-25(14-19)32-24-13-18(28-11-4-12-28)7-9-22(24)26(23)20-5-2-3-6-21(20)27(30)31;29-26(30)20-6-2-1-5-19(20)25-21-9-7-17(27-11-3-12-27)15-23(21)31-24-16-18(8-10-22(24)25)28-13-4-14-28;5*2-1-3/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3-,42,43,44,45,46,50,51);9-14,24-26H,1-8,15-23H2;5-13H,14-17H2,1-4H3;3-8,15-17H,1-2,9-14H2;6-11,16-18H,4-5,12-15H2,1-3H3;4-13,18-19H,3,14-17H2,1-2H3;2-3,5-10,13-14,17H,4,11-12,15-16H2,1H3;1-2,5-10,15-16H,3-4,11-14H2;;;;;
InChIKeyLVIPRZDXBXZWGV-UHFFFAOYSA-N
MW4425.28 g/mol
LogP28.68
Rot. Bonds48

About 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate

4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate (PubChem CID 176525950) has the molecular formula C258H236ClF3N22O43 and a molecular weight of 4425.28 g/mol. Its IUPAC name is 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate.

Molecular Properties

Compound Name4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate
PubChem CID176525950
Molecular FormulaC258H236ClF3N22O43
Molecular Weight4425.28 g/mol
Exact Mass4421.66
IUPAC Name4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate
SMILESCC(C)(C)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.CC1(F)C[N+](=c2ccc3c(-c4cc(C(C)(C)C)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.CC1C[N+](=c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(N5CCC5)cc4oc-3c2)C1.CCC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(C)C5)cc-4oc3c2)C1.Nc1nc(OCc2ccc(CCC(=O)c3ccc(C(=O)[O-])c(-c4c5ccc(=[N+]6CCC6)cc-5oc5cc(N6CCC6)ccc45)c3)cc2)c2[nH]cnc2n1.O=C(CCCOCCOCCCCCCCl)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C([O-])c1ccccc1-c1c2ccc(=[N+]3CCC3)cc-2oc2cc(N3CCC3)ccc12.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C41H35N7O5.C38H43ClN2O6.C31H29F3N2O3.C31H25N3O7.C30H30N2O3.C29H28N2O3.C27H24N2O3.C26H22N2O3.5CO2/c42-41-45-38-37(43-23-44-38)39(46-41)52-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29(40(50)51)32(19-26)36-30-12-9-27(47-15-1-16-47)20-34(30)53-35-21-28(10-13-31(35)36)48-17-2-18-48;39-15-3-1-2-4-20-45-22-23-46-21-5-8-34(42)27-9-12-30(38(43)44)33(24-27)37-31-13-10-28(40-16-6-17-40)25-35(31)47-36-26-29(11-14-32(36)37)41-18-7-19-41;1-29(2,3)18-5-8-21(28(37)38)24(11-18)27-22-9-6-19(35-14-30(4,32)15-35)12-25(22)39-26-13-20(7-10-23(26)27)36-16-31(33,34)17-36;35-27-9-10-28(36)34(27)41-31(39)18-3-6-21(30(37)38)24(15-18)29-22-7-4-19(32-11-1-12-32)16-25(22)40-26-17-20(5-8-23(26)29)33-13-2-14-33;1-30(2,3)19-6-9-22(29(33)34)25(16-19)28-23-10-7-20(31-12-4-13-31)17-26(23)35-27-18-21(8-11-24(27)28)32-14-5-15-32;1-3-19-16-31(17-19)21-9-11-25-27(13-21)34-26-12-20(30-14-18(2)15-30)8-10-24(26)28(25)22-6-4-5-7-23(22)29(32)33;1-17-15-29(16-17)19-8-10-23-25(14-19)32-24-13-18(28-11-4-12-28)7-9-22(24)26(23)20-5-2-3-6-21(20)27(30)31;29-26(30)20-6-2-1-5-19(20)25-21-9-7-17(27-11-3-12-27)15-23(21)31-24-16-18(8-10-22(24)25)28-13-4-14-28;5*2-1-3/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3-,42,43,44,45,46,50,51);9-14,24-26H,1-8,15-23H2;5-13H,14-17H2,1-4H3;3-8,15-17H,1-2,9-14H2;6-11,16-18H,4-5,12-15H2,1-3H3;4-13,18-19H,3,14-17H2,1-2H3;2-3,5-10,13-14,17H,4,11-12,15-16H2,1H3;1-2,5-10,15-16H,3-4,11-14H2;;;;;
InChIKeyLVIPRZDXBXZWGV-UHFFFAOYSA-N
XLogP28.68
TPSA852.85 Ų
H-Bond Donors2
H-Bond Acceptors55
Rotatable Bonds48
Heavy Atoms327
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004425.28
LogP ≤ 528.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1055

Analyze 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate?
The IUPAC name of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate (CID 176525950) is 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate.
What is the SMILES notation for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate?
The canonical SMILES for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate is CC(C)(C)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.CC1(F)C[N+](=c2ccc3c(-c4cc(C(C)(C)C)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.CC1C[N+](=c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(N5CCC5)cc4oc-3c2)C1.CCC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(C)C5)cc-4oc3c2)C1.Nc1nc(OCc2ccc(CCC(=O)c3ccc(C(=O)[O-])c(-c4c5ccc(=[N+]6CCC6)cc-5oc5cc(N6CCC6)ccc45)c3)cc2)c2[nH]cnc2n1.O=C(CCCOCCOCCCCCCCl)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.O=C([O-])c1ccccc1-c1c2ccc(=[N+]3CCC3)cc-2oc2cc(N3CCC3)ccc12.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate?
The InChIKey is LVIPRZDXBXZWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N7O5.C38H43ClN2O6.C31H29F3N2O3.C31H25N3O7.C30H30N2O3.C29H28N2O3.C27H24N2O3.C26H22N2O3.5CO2/c42-41-45-38-37(43-23-44-38)39(46-41)52-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29(40(50)51)32(19-26)36-30-12-9-27(47-15-1-16-47)20-34(30)53-35-21-28(10-13-31(35)36)48-17-2-18-48;39-15-3-1-2-4-20-45-22-23-46-21-5-8-34(42)27-9-12-30(38(43)44)33(24-27)37-31-13-10-28(40-16-6-17-40)25-35(31)47-36-26-29(11-14-32(36)37)41-18-7-19-41;1-29(2,3)18-5-8-21(28(37)38)24(11-18)27-22-9-6-19(35-14-30(4,32)15-35)12-25(22)39-26-13-20(7-10-23(26)27)36-16-31(33,34)17-36;35-27-9-10-28(36)34(27)41-31(39)18-3-6-21(30(37)38)24(15-18)29-22-7-4-19(32-11-1-12-32)16-25(22)40-26-17-20(5-8-23(26)29)33-13-2-14-33;1-30(2,3)19-6-9-22(29(33)34)25(16-19)28-23-10-7-20(31-12-4-13-31)17-26(23)35-27-18-21(8-11-24(27)28)32-14-5-15-32;1-3-19-16-31(17-19)21-9-11-25-27(13-21)34-26-12-20(30-14-18(2)15-30)8-10-24(26)28(25)22-6-4-5-7-23(22)29(32)33;1-17-15-29(16-17)19-8-10-23-25(14-19)32-24-13-18(28-11-4-12-28)7-9-22(24)26(23)20-5-2-3-6-21(20)27(30)31;29-26(30)20-6-2-1-5-19(20)25-21-9-7-17(27-11-3-12-27)15-23(21)31-24-16-18(8-10-22(24)25)28-13-4-14-28;5*2-1-3/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3-,42,43,44,45,46,50,51);9-14,24-26H,1-8,15-23H2;5-13H,14-17H2,1-4H3;3-8,15-17H,1-2,9-14H2;6-11,16-18H,4-5,12-15H2,1-3H3;4-13,18-19H,3,14-17H2,1-2H3;2-3,5-10,13-14,17H,4,11-12,15-16H2,1H3;1-2,5-10,15-16H,3-4,11-14H2;;;;;.
What are the key properties of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate?
4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate has a molecular weight of 4425.28 g/mol, XLogP of 28.68, 48 rotatable bonds, 2 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;pentakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate is sourced from PubChem (CID 176525950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).