2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C205H205Cl2F9N40O58P8 — CID 167648873

IUPAC2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(C2CCCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(C)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(Cl)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(F)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(OC)c(F)c2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(OC)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccccc2)O1.C=C1OC=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)O1
InChIInChI=1S/C27H26F2N5O8P.C27H27FN5O8P.C27H27FN5O7P.C26H24ClFN5O7P.C26H24F2N5O7P.C26H31FN5O7P.C26H25FN5O7P.C20H21ClN5O7P/c1-16-41-22(24(42-16)18-6-7-21(37-2)20(29)11-18)13-40-43(36,39-12-17-4-3-5-19(28)10-17)15-38-9-8-34-14-31-23-25(34)32-27(30)33-26(23)35;1-17-40-22(24(41-17)19-6-8-21(36-2)9-7-19)14-39-42(35,38-13-18-4-3-5-20(28)12-18)16-37-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34;1-17-6-8-20(9-7-17)24-22(39-18(2)40-24)14-38-41(35,37-13-19-4-3-5-21(28)12-19)16-36-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34;2*1-16-39-21(23(40-16)18-5-7-19(27)8-6-18)13-38-41(35,37-12-17-3-2-4-20(28)11-17)15-36-10-9-33-14-30-22-24(33)31-26(29)32-25(22)34;2*1-17-38-21(23(39-17)19-7-3-2-4-8-19)14-37-40(34,36-13-18-6-5-9-20(27)12-18)16-35-11-10-32-15-29-22-24(32)30-26(28)31-25(22)33;1-13-30-9-16(33-13)10-32-34(28,31-8-14-3-2-4-15(21)7-14)12-29-6-5-26-11-23-17-18(26)24-20(22)25-19(17)27/h3-7,10-11,14H,1,8-9,12-13,15H2,2H3,(H3,30,32,33,35);3-9,12,15H,1,10-11,13-14,16H2,2H3,(H3,29,31,32,34);3-9,12,15H,2,10-11,13-14,16H2,1H3,(H3,29,31,32,34);2*2-8,11,14H,1,9-10,12-13,15H2,(H3,29,31,32,34);5-6,9,12,15,19H,1-4,7-8,10-11,13-14,16H2,(H3,28,30,31,33);2-9,12,15H,1,10-11,13-14,16H2,(H3,28,30,31,33);2-4,7,9,11H,1,5-6,8,10,12H2,(H3,22,24,25,27)
InChIKeyQGZGUWTYHXAINA-UHFFFAOYSA-N
MW4646.80 g/mol
LogP33.69
Rot. Bonds97

About 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 167648873) has the molecular formula C205H205Cl2F9N40O58P8 and a molecular weight of 4646.80 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID167648873
Molecular FormulaC205H205Cl2F9N40O58P8
Molecular Weight4646.80 g/mol
Exact Mass4643.15
IUPAC Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(C2CCCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(C)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(Cl)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(F)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(OC)c(F)c2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(OC)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccccc2)O1.C=C1OC=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)O1
InChIInChI=1S/C27H26F2N5O8P.C27H27FN5O8P.C27H27FN5O7P.C26H24ClFN5O7P.C26H24F2N5O7P.C26H31FN5O7P.C26H25FN5O7P.C20H21ClN5O7P/c1-16-41-22(24(42-16)18-6-7-21(37-2)20(29)11-18)13-40-43(36,39-12-17-4-3-5-19(28)10-17)15-38-9-8-34-14-31-23-25(34)32-27(30)33-26(23)35;1-17-40-22(24(41-17)19-6-8-21(36-2)9-7-19)14-39-42(35,38-13-18-4-3-5-20(28)12-18)16-37-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34;1-17-6-8-20(9-7-17)24-22(39-18(2)40-24)14-38-41(35,37-13-19-4-3-5-21(28)12-19)16-36-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34;2*1-16-39-21(23(40-16)18-5-7-19(27)8-6-18)13-38-41(35,37-12-17-3-2-4-20(28)11-17)15-36-10-9-33-14-30-22-24(33)31-26(29)32-25(22)34;2*1-17-38-21(23(39-17)19-7-3-2-4-8-19)14-37-40(34,36-13-18-6-5-9-20(27)12-18)16-35-11-10-32-15-29-22-24(32)30-26(28)31-25(22)33;1-13-30-9-16(33-13)10-32-34(28,31-8-14-3-2-4-15(21)7-14)12-29-6-5-26-11-23-17-18(26)24-20(22)25-19(17)27/h3-7,10-11,14H,1,8-9,12-13,15H2,2H3,(H3,30,32,33,35);3-9,12,15H,1,10-11,13-14,16H2,2H3,(H3,29,31,32,34);3-9,12,15H,2,10-11,13-14,16H2,1H3,(H3,29,31,32,34);2*2-8,11,14H,1,9-10,12-13,15H2,(H3,29,31,32,34);5-6,9,12,15,19H,1-4,7-8,10-11,13-14,16H2,(H3,28,30,31,33);2-9,12,15H,1,10-11,13-14,16H2,(H3,28,30,31,33);2-4,7,9,11H,1,5-6,8,10,12H2,(H3,22,24,25,27)
InChIKeyQGZGUWTYHXAINA-UHFFFAOYSA-N
XLogP33.69
TPSA1240.94 Ų
H-Bond Donors16
H-Bond Acceptors90
Rotatable Bonds97
Heavy Atoms322
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004646.80
LogP ≤ 533.69
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1090

Analyze 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 167648873) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(C2CCCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(C)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(Cl)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(F)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(OC)c(F)c2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccc(OC)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccccc2)O1.C=C1OC=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)O1.
What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is QGZGUWTYHXAINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N5O8P.C27H27FN5O8P.C27H27FN5O7P.C26H24ClFN5O7P.C26H24F2N5O7P.C26H31FN5O7P.C26H25FN5O7P.C20H21ClN5O7P/c1-16-41-22(24(42-16)18-6-7-21(37-2)20(29)11-18)13-40-43(36,39-12-17-4-3-5-19(28)10-17)15-38-9-8-34-14-31-23-25(34)32-27(30)33-26(23)35;1-17-40-22(24(41-17)19-6-8-21(36-2)9-7-19)14-39-42(35,38-13-18-4-3-5-20(28)12-18)16-37-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34;1-17-6-8-20(9-7-17)24-22(39-18(2)40-24)14-38-41(35,37-13-19-4-3-5-21(28)12-19)16-36-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34;2*1-16-39-21(23(40-16)18-5-7-19(27)8-6-18)13-38-41(35,37-12-17-3-2-4-20(28)11-17)15-36-10-9-33-14-30-22-24(33)31-26(29)32-25(22)34;2*1-17-38-21(23(39-17)19-7-3-2-4-8-19)14-37-40(34,36-13-18-6-5-9-20(27)12-18)16-35-11-10-32-15-29-22-24(32)30-26(28)31-25(22)33;1-13-30-9-16(33-13)10-32-34(28,31-8-14-3-2-4-15(21)7-14)12-29-6-5-26-11-23-17-18(26)24-20(22)25-19(17)27/h3-7,10-11,14H,1,8-9,12-13,15H2,2H3,(H3,30,32,33,35);3-9,12,15H,1,10-11,13-14,16H2,2H3,(H3,29,31,32,34);3-9,12,15H,2,10-11,13-14,16H2,1H3,(H3,29,31,32,34);2*2-8,11,14H,1,9-10,12-13,15H2,(H3,29,31,32,34);5-6,9,12,15,19H,1-4,7-8,10-11,13-14,16H2,(H3,28,30,31,33);2-9,12,15H,1,10-11,13-14,16H2,(H3,28,30,31,33);2-4,7,9,11H,1,5-6,8,10,12H2,(H3,22,24,25,27).
What are the key properties of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 4646.80 g/mol, XLogP of 33.69, 97 rotatable bonds, 16 hydrogen bond donors, and 90 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 167648873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).