2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate

C88H106ClFN20O25P4S3 — CID 158315669

IUPAC2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(c2ccc(Cl)cc2)O1.CC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CC(C)(C)C(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C27H26ClFN5O7P.C22H30N5O6PS.C20H26N5O6PS.C19H24N5O6PS/c1-16-3-4-18(11-21(16)29)12-38-42(36,15-37-10-9-34-14-31-23-25(34)32-27(30)33-26(23)35)39-13-22-24(41-17(2)40-22)19-5-7-20(28)8-6-19;1-22(2,3)20(29)35-12-11-32-34(30,33-13-16-7-5-4-6-8-16)15-31-10-9-27-14-24-17-18(27)25-21(23)26-19(17)28;1-2-16(26)33-11-10-30-32(28,31-12-15-6-4-3-5-7-15)14-29-9-8-25-13-22-17-18(25)23-20(21)24-19(17)27;1-14(25)32-10-9-29-31(27,30-11-15-5-3-2-4-6-15)13-28-8-7-24-12-21-16-17(24)22-19(20)23-18(16)26/h3-8,11,14H,2,9-10,12-13,15H2,1H3,(H3,30,32,33,35);4-8,14H,9-13,15H2,1-3H3,(H3,23,25,26,28);3-7,13H,2,8-12,14H2,1H3,(H3,21,23,24,27);2-6,12H,7-11,13H2,1H3,(H3,20,22,23,26)
InChIKeyGOFOXPNLJQPQEO-UHFFFAOYSA-N
MW2118.48 g/mol
LogP13.65
Rot. Bonds49

About 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate

2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate (PubChem CID 158315669) has the molecular formula C88H106ClFN20O25P4S3 and a molecular weight of 2118.48 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate.

Molecular Properties

Compound Name2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate
PubChem CID158315669
Molecular FormulaC88H106ClFN20O25P4S3
Molecular Weight2118.48 g/mol
Exact Mass2116.54
IUPAC Name2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(c2ccc(Cl)cc2)O1.CC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CC(C)(C)C(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C27H26ClFN5O7P.C22H30N5O6PS.C20H26N5O6PS.C19H24N5O6PS/c1-16-3-4-18(11-21(16)29)12-38-42(36,15-37-10-9-34-14-31-23-25(34)32-27(30)33-26(23)35)39-13-22-24(41-17(2)40-22)19-5-7-20(28)8-6-19;1-22(2,3)20(29)35-12-11-32-34(30,33-13-16-7-5-4-6-8-16)15-31-10-9-27-14-24-17-18(27)25-21(23)26-19(17)28;1-2-16(26)33-11-10-30-32(28,31-12-15-6-4-3-5-7-15)14-29-9-8-25-13-22-17-18(25)23-20(21)24-19(17)27;1-14(25)32-10-9-29-31(27,30-11-15-5-3-2-4-6-15)13-28-8-7-24-12-21-16-17(24)22-19(20)23-18(16)26/h3-8,11,14H,2,9-10,12-13,15H2,1H3,(H3,30,32,33,35);4-8,14H,9-13,15H2,1-3H3,(H3,23,25,26,28);3-7,13H,2,8-12,14H2,1H3,(H3,21,23,24,27);2-6,12H,7-11,13H2,1H3,(H3,20,22,23,26)
InChIKeyGOFOXPNLJQPQEO-UHFFFAOYSA-N
XLogP13.65
TPSA607.07 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds49
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002118.48
LogP ≤ 513.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate?
The IUPAC name of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate (CID 158315669) is 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate.
What is the SMILES notation for 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate?
The canonical SMILES for 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate is C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(c2ccc(Cl)cc2)O1.CC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CC(C)(C)C(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.
What is the InChIKey of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate?
The InChIKey is GOFOXPNLJQPQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN5O7P.C22H30N5O6PS.C20H26N5O6PS.C19H24N5O6PS/c1-16-3-4-18(11-21(16)29)12-38-42(36,15-37-10-9-34-14-31-23-25(34)32-27(30)33-26(23)35)39-13-22-24(41-17(2)40-22)19-5-7-20(28)8-6-19;1-22(2,3)20(29)35-12-11-32-34(30,33-13-16-7-5-4-6-8-16)15-31-10-9-27-14-24-17-18(27)25-21(23)26-19(17)28;1-2-16(26)33-11-10-30-32(28,31-12-15-6-4-3-5-7-15)14-29-9-8-25-13-22-17-18(25)23-20(21)24-19(17)27;1-14(25)32-10-9-29-31(27,30-11-15-5-3-2-4-6-15)13-28-8-7-24-12-21-16-17(24)22-19(20)23-18(16)26/h3-8,11,14H,2,9-10,12-13,15H2,1H3,(H3,30,32,33,35);4-8,14H,9-13,15H2,1-3H3,(H3,23,25,26,28);3-7,13H,2,8-12,14H2,1H3,(H3,21,23,24,27);2-6,12H,7-11,13H2,1H3,(H3,20,22,23,26).
What are the key properties of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate?
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate has a molecular weight of 2118.48 g/mol, XLogP of 13.65, 49 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] propanethioate is sourced from PubChem (CID 158315669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).