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

C27H26ClFN5O8P — CID 167542740

IUPAC2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)=C(c2ccc(OC)c(F)c2)O1
InChIInChI=1S/C27H26ClFN5O8P/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/h3-7,10-11,14H,1,8-9,12-13,15H2,2H3,(H3,30,32,33,35)
InChIKeyNTDFBBRXDARIJB-UHFFFAOYSA-N
MW633.96 g/mol
LogP4.79
Rot. Bonds13

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

2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 167542740) has the molecular formula C27H26ClFN5O8P and a molecular weight of 633.96 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID167542740
Molecular FormulaC27H26ClFN5O8P
Molecular Weight633.96 g/mol
Exact Mass633.12
IUPAC Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)=C(c2ccc(OC)c(F)c2)O1
InChIInChI=1S/C27H26ClFN5O8P/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/h3-7,10-11,14H,1,8-9,12-13,15H2,2H3,(H3,30,32,33,35)
InChIKeyNTDFBBRXDARIJB-UHFFFAOYSA-N
XLogP4.79
TPSA162.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.96
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953535
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-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953575
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953576
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-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953581
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953586
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate
CID 136953605
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
CID 136953607
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxy-3-methylphenyl) carbonate
CID 136953612
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate
CID 136953626

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 167542740) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-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-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-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(Cl)c2)=C(c2ccc(OC)c(F)c2)O1.
What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is NTDFBBRXDARIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN5O8P/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/h3-7,10-11,14H,1,8-9,12-13,15H2,2H3,(H3,30,32,33,35).
What are the key properties of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 633.96 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 167542740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).