2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C102H154ClF2N21O21P4 — CID 163710771

IUPAC2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1.COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1
InChIInChI=1S/C35H57FN5O6P.C34H57N6O6P.C17H21FN5O5P.C16H19ClN5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-44-24-25-46-48(43,47-27-30-19-18-20-31(36)26-30)29-45-23-21-41-28-38-32-33(41)39-35(37)40-34(32)42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-43-24-25-45-47(42,46-27-30-19-18-20-36-26-30)29-44-23-21-40-28-37-31-32(40)38-34(35)39-33(31)41;1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;1-27(24,26-8-11-3-2-4-12(17)7-11)10-25-6-5-22-9-19-13-14(22)20-16(18)21-15(13)23/h18-20,26,28H,2-17,21-25,27,29H2,1H3,(H3,37,39,40,42);18-20,26,28H,2-17,21-25,27,29H2,1H3,(H3,35,38,39,41);3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23)
InChIKeyKJABVWLXCPYYRR-UHFFFAOYSA-N
MW2207.82 g/mol
LogP20.70
Rot. Bonds75

About 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 163710771) has the molecular formula C102H154ClF2N21O21P4 and a molecular weight of 2207.82 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID163710771
Molecular FormulaC102H154ClF2N21O21P4
Molecular Weight2207.82 g/mol
Exact Mass2206.02
IUPAC Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1.COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1
InChIInChI=1S/C35H57FN5O6P.C34H57N6O6P.C17H21FN5O5P.C16H19ClN5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-44-24-25-46-48(43,47-27-30-19-18-20-31(36)26-30)29-45-23-21-41-28-38-32-33(41)39-35(37)40-34(32)42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-43-24-25-45-47(42,46-27-30-19-18-20-36-26-30)29-44-23-21-40-28-37-31-32(40)38-34(35)39-33(31)41;1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;1-27(24,26-8-11-3-2-4-12(17)7-11)10-25-6-5-22-9-19-13-14(22)20-16(18)21-15(13)23/h18-20,26,28H,2-17,21-25,27,29H2,1H3,(H3,37,39,40,42);18-20,26,28H,2-17,21-25,27,29H2,1H3,(H3,35,38,39,41);3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23)
InChIKeyKJABVWLXCPYYRR-UHFFFAOYSA-N
XLogP20.70
TPSA559.52 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds75
Heavy Atoms151
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002207.82
LogP ≤ 520.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)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-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 163710771) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1.COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.
What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is KJABVWLXCPYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57FN5O6P.C34H57N6O6P.C17H21FN5O5P.C16H19ClN5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-44-24-25-46-48(43,47-27-30-19-18-20-31(36)26-30)29-45-23-21-41-28-38-32-33(41)39-35(37)40-34(32)42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-43-24-25-45-47(42,46-27-30-19-18-20-36-26-30)29-44-23-21-40-28-37-31-32(40)38-34(35)39-33(31)41;1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;1-27(24,26-8-11-3-2-4-12(17)7-11)10-25-6-5-22-9-19-13-14(22)20-16(18)21-15(13)23/h18-20,26,28H,2-17,21-25,27,29H2,1H3,(H3,37,39,40,42);18-20,26,28H,2-17,21-25,27,29H2,1H3,(H3,35,38,39,41);3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23).
What are the key properties of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2207.82 g/mol, XLogP of 20.70, 75 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 163710771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).