2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

C94H108F4N20O29P4 — CID 157250226

IUPAC2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)cc1.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CC2)cc1F.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CCCCC2)cc1F.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccccc2)cc1F
InChIInChI=1S/C25H27FN5O8P.C24H31FN5O7P.C24H25FN5O7P.C21H25FN5O7P/c1-35-18-6-4-17(5-7-18)20(32)13-39-40(34,38-12-16-3-8-21(36-2)19(26)11-16)15-37-10-9-31-14-28-22-23(31)29-25(27)30-24(22)33;2*1-34-20-8-7-16(11-18(20)25)12-36-38(33,37-13-19(31)17-5-3-2-4-6-17)15-35-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32;1-31-17-5-2-13(8-15(17)22)9-33-35(30,34-10-16(28)14-3-4-14)12-32-7-6-27-11-24-18-19(27)25-21(23)26-20(18)29/h3-8,11,14H,9-10,12-13,15H2,1-2H3,(H3,27,29,30,33);7-8,11,14,17H,2-6,9-10,12-13,15H2,1H3,(H3,26,28,29,32);2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32);2,5,8,11,14H,3-4,6-7,9-10,12H2,1H3,(H3,23,25,26,29)
InChIKeyAWGDYNIIQHIPTE-UHFFFAOYSA-N
MW2181.90 g/mol
LogP11.90
Rot. Bonds53

About 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 157250226) has the molecular formula C94H108F4N20O29P4 and a molecular weight of 2181.90 g/mol. Its IUPAC name is 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID157250226
Molecular FormulaC94H108F4N20O29P4
Molecular Weight2181.90 g/mol
Exact Mass2180.65
IUPAC Name2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)cc1.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CC2)cc1F.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CCCCC2)cc1F.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccccc2)cc1F
InChIInChI=1S/C25H27FN5O8P.C24H31FN5O7P.C24H25FN5O7P.C21H25FN5O7P/c1-35-18-6-4-17(5-7-18)20(32)13-39-40(34,38-12-16-3-8-21(36-2)19(26)11-16)15-37-10-9-31-14-28-22-23(31)29-25(27)30-24(22)33;2*1-34-20-8-7-16(11-18(20)25)12-36-38(33,37-13-19(31)17-5-3-2-4-6-17)15-35-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32;1-31-17-5-2-13(8-15(17)22)9-33-35(30,34-10-16(28)14-3-4-14)12-32-7-6-27-11-24-18-19(27)25-21(23)26-20(18)29/h3-8,11,14H,9-10,12-13,15H2,1-2H3,(H3,27,29,30,33);7-8,11,14,17H,2-6,9-10,12-13,15H2,1H3,(H3,26,28,29,32);2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32);2,5,8,11,14H,3-4,6-7,9-10,12H2,1H3,(H3,23,25,26,29)
InChIKeyAWGDYNIIQHIPTE-UHFFFAOYSA-N
XLogP11.90
TPSA651.83 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds53
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002181.90
LogP ≤ 511.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953573
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953579
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953580
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953883
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 137014046
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014090
2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014092
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014096
2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 137014186
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 137014192
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046040
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046153

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 157250226) is 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)cc1.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CC2)cc1F.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CCCCC2)cc1F.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccccc2)cc1F.
What is the InChIKey of 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is AWGDYNIIQHIPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O8P.C24H31FN5O7P.C24H25FN5O7P.C21H25FN5O7P/c1-35-18-6-4-17(5-7-18)20(32)13-39-40(34,38-12-16-3-8-21(36-2)19(26)11-16)15-37-10-9-31-14-28-22-23(31)29-25(27)30-24(22)33;2*1-34-20-8-7-16(11-18(20)25)12-36-38(33,37-13-19(31)17-5-3-2-4-6-17)15-35-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32;1-31-17-5-2-13(8-15(17)22)9-33-35(30,34-10-16(28)14-3-4-14)12-32-7-6-27-11-24-18-19(27)25-21(23)26-20(18)29/h3-8,11,14H,9-10,12-13,15H2,1-2H3,(H3,27,29,30,33);7-8,11,14,17H,2-6,9-10,12-13,15H2,1H3,(H3,26,28,29,32);2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32);2,5,8,11,14H,3-4,6-7,9-10,12H2,1H3,(H3,23,25,26,29).
What are the key properties of 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2181.90 g/mol, XLogP of 11.90, 53 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 157250226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).