2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

C108H134N25O30P5 — CID 158401675

IUPAC2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=CCC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.CC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.CCC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CCCCC2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H32N5O6P.C24H26N5O6P.C21H26N5O6P.C20H26N5O6P.C19H24N5O6P/c2*1-17-7-9-18(10-8-17)13-34-36(32,35-14-20(30)19-5-3-2-4-6-19)16-33-12-11-29-15-26-21-22(29)27-24(25)28-23(21)31;1-3-4-17(27)12-32-33(29,31-11-16-7-5-15(2)6-8-16)14-30-10-9-26-13-23-18-19(26)24-21(22)25-20(18)28;1-3-16(26)11-31-32(28,30-10-15-6-4-14(2)5-7-15)13-29-9-8-25-12-22-17-18(25)23-20(21)24-19(17)27;1-13-3-5-15(6-4-13)10-30-31(27,29-9-14(2)25)12-28-8-7-24-11-21-16-17(24)22-19(20)23-18(16)26/h7-10,15,19H,2-6,11-14,16H2,1H3,(H3,25,27,28,31);2-10,15H,11-14,16H2,1H3,(H3,25,27,28,31);3,5-8,13H,1,4,9-12,14H2,2H3,(H3,22,24,25,28);4-7,12H,3,8-11,13H2,1-2H3,(H3,21,23,24,27);3-6,11H,7-10,12H2,1-2H3,(H3,20,22,23,26)
InChIKeyGYEIHPDTLBUYQS-UHFFFAOYSA-N
MW2417.27 g/mol
LogP13.80
Rot. Bonds60

About 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 158401675) has the molecular formula C108H134N25O30P5 and a molecular weight of 2417.27 g/mol. Its IUPAC name is 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID158401675
Molecular FormulaC108H134N25O30P5
Molecular Weight2417.27 g/mol
Exact Mass2415.84
IUPAC Name2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=CCC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.CC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.CCC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CCCCC2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H32N5O6P.C24H26N5O6P.C21H26N5O6P.C20H26N5O6P.C19H24N5O6P/c2*1-17-7-9-18(10-8-17)13-34-36(32,35-14-20(30)19-5-3-2-4-6-19)16-33-12-11-29-15-26-21-22(29)27-24(25)28-23(21)31;1-3-4-17(27)12-32-33(29,31-11-16-7-5-15(2)6-8-16)14-30-10-9-26-13-23-18-19(26)24-21(22)25-20(18)28;1-3-16(26)11-31-32(28,30-10-15-6-4-14(2)5-7-15)13-29-9-8-25-12-22-17-18(25)23-20(21)24-19(17)27;1-13-3-5-15(6-4-13)10-30-31(27,29-9-14(2)25)12-28-8-7-24-11-21-16-17(24)22-19(20)23-18(16)26/h7-10,15,19H,2-6,11-14,16H2,1H3,(H3,25,27,28,31);2-10,15H,11-14,16H2,1H3,(H3,25,27,28,31);3,5-8,13H,1,4,9-12,14H2,2H3,(H3,22,24,25,28);4-7,12H,3,8-11,13H2,1-2H3,(H3,21,23,24,27);3-6,11H,7-10,12H2,1-2H3,(H3,20,22,23,26)
InChIKeyGYEIHPDTLBUYQS-UHFFFAOYSA-N
XLogP13.80
TPSA757.10 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds60
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002417.27
LogP ≤ 513.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]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-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 158401675) is 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is C=CCC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.CC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.CCC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CCCCC2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is GYEIHPDTLBUYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N5O6P.C24H26N5O6P.C21H26N5O6P.C20H26N5O6P.C19H24N5O6P/c2*1-17-7-9-18(10-8-17)13-34-36(32,35-14-20(30)19-5-3-2-4-6-19)16-33-12-11-29-15-26-21-22(29)27-24(25)28-23(21)31;1-3-4-17(27)12-32-33(29,31-11-16-7-5-15(2)6-8-16)14-30-10-9-26-13-23-18-19(26)24-21(22)25-20(18)28;1-3-16(26)11-31-32(28,30-10-15-6-4-14(2)5-7-15)13-29-9-8-25-12-22-17-18(25)23-20(21)24-19(17)27;1-13-3-5-15(6-4-13)10-30-31(27,29-9-14(2)25)12-28-8-7-24-11-21-16-17(24)22-19(20)23-18(16)26/h7-10,15,19H,2-6,11-14,16H2,1H3,(H3,25,27,28,31);2-10,15H,11-14,16H2,1H3,(H3,25,27,28,31);3,5-8,13H,1,4,9-12,14H2,2H3,(H3,22,24,25,28);4-7,12H,3,8-11,13H2,1-2H3,(H3,21,23,24,27);3-6,11H,7-10,12H2,1-2H3,(H3,20,22,23,26).
What are the key properties of 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2417.27 g/mol, XLogP of 13.80, 60 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 158401675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).