2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid

C135H192F4N22O37P6 — CID 159465198

IUPAC2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid
SMILESCCCC(CO)Nc1nc(N)nc(C)c1Cc1ccc(C(C)(C)C(=O)OCCCP(=O)(O)O)cc1OC.CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCC(F)(F)P(=O)(O)O)cc1OC.CCCCOc1nc(N)nc(C)c1Cc1ccc(CC(=O)NCCOCCOCCP(=O)(O)O)cc1OC.CCN(CC)C(=O)N1Cc2ccc(OCCCC(F)(F)P(=O)(O)O)cc2N=C(N)C1(C)C.CCOC(=O)N1CC(N)=Nc2cc(-c3ccc(C(=O)CCCCP(=O)(O)O)cc3)ccc2C1C.CCOC(=O)N1CC(N)=Nc2cc(-c3ccc(P(=O)(O)O)cc3)ccc2C1
InChIInChI=1S/C25H39N4O8P.C25H39N4O7P.C24H30N3O6P.C23H33F2N4O6P.C20H31F2N4O5P.C18H20N3O5P/c1-4-5-9-37-24-21(18(2)28-25(26)29-24)17-20-7-6-19(15-22(20)34-3)16-23(30)27-8-10-35-11-12-36-13-14-38(31,32)33;1-6-8-19(15-30)28-22-20(16(2)27-24(26)29-22)13-17-9-10-18(14-21(17)35-5)25(3,4)23(31)36-11-7-12-37(32,33)34;1-3-33-24(29)27-15-23(25)26-21-14-19(11-12-20(21)16(27)2)17-7-9-18(10-8-17)22(28)6-4-5-13-34(30,31)32;1-4-5-10-27-21-18(15(2)28-22(26)29-21)14-17-8-7-16(12-19(17)34-3)13-20(30)35-11-6-9-23(24,25)36(31,32)33;1-5-25(6-2)18(27)26-13-14-8-9-15(12-16(14)24-17(23)19(26,3)4)31-11-7-10-20(21,22)32(28,29)30;1-2-26-18(22)21-10-14-4-3-13(9-16(14)20-17(19)11-21)12-5-7-15(8-6-12)27(23,24)25/h6-7,15H,4-5,8-14,16-17H2,1-3H3,(H,27,30)(H2,26,28,29)(H2,31,32,33);9-10,14,19,30H,6-8,11-13,15H2,1-5H3,(H2,32,33,34)(H3,26,27,28,29);7-12,14,16H,3-6,13,15H2,1-2H3,(H2,25,26)(H2,30,31,32);7-8,12H,4-6,9-11,13-14H2,1-3H3,(H2,31,32,33)(H3,26,27,28,29);8-9,12H,5-7,10-11,13H2,1-4H3,(H2,23,24)(H2,28,29,30);3-9H,2,10-11H2,1H3,(H2,19,20)(H2,23,24,25)
InChIKeyLVBZSMKJNPLXDE-UHFFFAOYSA-N
MW2976.97 g/mol
LogP18.94
Rot. Bonds65

About 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid

2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid (PubChem CID 159465198) has the molecular formula C135H192F4N22O37P6 and a molecular weight of 2976.97 g/mol. Its IUPAC name is 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid.

Molecular Properties

Compound Name2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid
PubChem CID159465198
Molecular FormulaC135H192F4N22O37P6
Molecular Weight2976.97 g/mol
Exact Mass2975.22
IUPAC Name2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid
SMILESCCCC(CO)Nc1nc(N)nc(C)c1Cc1ccc(C(C)(C)C(=O)OCCCP(=O)(O)O)cc1OC.CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCC(F)(F)P(=O)(O)O)cc1OC.CCCCOc1nc(N)nc(C)c1Cc1ccc(CC(=O)NCCOCCOCCP(=O)(O)O)cc1OC.CCN(CC)C(=O)N1Cc2ccc(OCCCC(F)(F)P(=O)(O)O)cc2N=C(N)C1(C)C.CCOC(=O)N1CC(N)=Nc2cc(-c3ccc(C(=O)CCCCP(=O)(O)O)cc3)ccc2C1C.CCOC(=O)N1CC(N)=Nc2cc(-c3ccc(P(=O)(O)O)cc3)ccc2C1
InChIInChI=1S/C25H39N4O8P.C25H39N4O7P.C24H30N3O6P.C23H33F2N4O6P.C20H31F2N4O5P.C18H20N3O5P/c1-4-5-9-37-24-21(18(2)28-25(26)29-24)17-20-7-6-19(15-22(20)34-3)16-23(30)27-8-10-35-11-12-36-13-14-38(31,32)33;1-6-8-19(15-30)28-22-20(16(2)27-24(26)29-22)13-17-9-10-18(14-21(17)35-5)25(3,4)23(31)36-11-7-12-37(32,33)34;1-3-33-24(29)27-15-23(25)26-21-14-19(11-12-20(21)16(27)2)17-7-9-18(10-8-17)22(28)6-4-5-13-34(30,31)32;1-4-5-10-27-21-18(15(2)28-22(26)29-21)14-17-8-7-16(12-19(17)34-3)13-20(30)35-11-6-9-23(24,25)36(31,32)33;1-5-25(6-2)18(27)26-13-14-8-9-15(12-16(14)24-17(23)19(26,3)4)31-11-7-10-20(21,22)32(28,29)30;1-2-26-18(22)21-10-14-4-3-13(9-16(14)20-17(19)11-21)12-5-7-15(8-6-12)27(23,24)25/h6-7,15H,4-5,8-14,16-17H2,1-3H3,(H,27,30)(H2,26,28,29)(H2,31,32,33);9-10,14,19,30H,6-8,11-13,15H2,1-5H3,(H2,32,33,34)(H3,26,27,28,29);7-12,14,16H,3-6,13,15H2,1-2H3,(H2,25,26)(H2,30,31,32);7-8,12H,4-6,9-11,13-14H2,1-3H3,(H2,31,32,33)(H3,26,27,28,29);8-9,12H,5-7,10-11,13H2,1-4H3,(H2,23,24)(H2,28,29,30);3-9H,2,10-11H2,1H3,(H2,19,20)(H2,23,24,25)
InChIKeyLVBZSMKJNPLXDE-UHFFFAOYSA-N
XLogP18.94
TPSA906.02 Ų
H-Bond Donors22
H-Bond Acceptors42
Rotatable Bonds65
Heavy Atoms204
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002976.97
LogP ≤ 518.94
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid?
The IUPAC name of 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid (CID 159465198) is 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid.
What is the SMILES notation for 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid?
The canonical SMILES for 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid is CCCC(CO)Nc1nc(N)nc(C)c1Cc1ccc(C(C)(C)C(=O)OCCCP(=O)(O)O)cc1OC.CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCC(F)(F)P(=O)(O)O)cc1OC.CCCCOc1nc(N)nc(C)c1Cc1ccc(CC(=O)NCCOCCOCCP(=O)(O)O)cc1OC.CCN(CC)C(=O)N1Cc2ccc(OCCCC(F)(F)P(=O)(O)O)cc2N=C(N)C1(C)C.CCOC(=O)N1CC(N)=Nc2cc(-c3ccc(C(=O)CCCCP(=O)(O)O)cc3)ccc2C1C.CCOC(=O)N1CC(N)=Nc2cc(-c3ccc(P(=O)(O)O)cc3)ccc2C1.
What is the InChIKey of 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid?
The InChIKey is LVBZSMKJNPLXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N4O8P.C25H39N4O7P.C24H30N3O6P.C23H33F2N4O6P.C20H31F2N4O5P.C18H20N3O5P/c1-4-5-9-37-24-21(18(2)28-25(26)29-24)17-20-7-6-19(15-22(20)34-3)16-23(30)27-8-10-35-11-12-36-13-14-38(31,32)33;1-6-8-19(15-30)28-22-20(16(2)27-24(26)29-22)13-17-9-10-18(14-21(17)35-5)25(3,4)23(31)36-11-7-12-37(32,33)34;1-3-33-24(29)27-15-23(25)26-21-14-19(11-12-20(21)16(27)2)17-7-9-18(10-8-17)22(28)6-4-5-13-34(30,31)32;1-4-5-10-27-21-18(15(2)28-22(26)29-21)14-17-8-7-16(12-19(17)34-3)13-20(30)35-11-6-9-23(24,25)36(31,32)33;1-5-25(6-2)18(27)26-13-14-8-9-15(12-16(14)24-17(23)19(26,3)4)31-11-7-10-20(21,22)32(28,29)30;1-2-26-18(22)21-10-14-4-3-13(9-16(14)20-17(19)11-21)12-5-7-15(8-6-12)27(23,24)25/h6-7,15H,4-5,8-14,16-17H2,1-3H3,(H,27,30)(H2,26,28,29)(H2,31,32,33);9-10,14,19,30H,6-8,11-13,15H2,1-5H3,(H2,32,33,34)(H3,26,27,28,29);7-12,14,16H,3-6,13,15H2,1-2H3,(H2,25,26)(H2,30,31,32);7-8,12H,4-6,9-11,13-14H2,1-3H3,(H2,31,32,33)(H3,26,27,28,29);8-9,12H,5-7,10-11,13H2,1-4H3,(H2,23,24)(H2,28,29,30);3-9H,2,10-11H2,1H3,(H2,19,20)(H2,23,24,25).
What are the key properties of 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid?
2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid has a molecular weight of 2976.97 g/mol, XLogP of 18.94, 65 rotatable bonds, 22 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid;[4-[2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetyl]oxy-1,1-difluorobutyl]phosphonic acid;[4-[[2-amino-4-(diethylcarbamoyl)-3,3-dimethyl-5H-1,4-benzodiazepin-8-yl]oxy]-1,1-difluorobutyl]phosphonic acid;[4-(2-amino-4-ethoxycarbonyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]phosphonic acid;[5-[4-(2-amino-4-ethoxycarbonyl-5-methyl-3,5-dihydro-1,4-benzodiazepin-8-yl)phenyl]-5-oxopentyl]phosphonic acid;3-[2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-2-methylpropanoyl]oxypropylphosphonic acid is sourced from PubChem (CID 159465198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).