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

C27H27FN5O7P — CID 136953642

IUPAC2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)=C(c2ccc(C)c(F)c2)O1
InChIInChI=1S/C27H27FN5O7P/c1-17-8-9-20(12-21(17)28)24-22(39-18(2)40-24)14-38-41(35,37-13-19-6-4-3-5-7-19)16-36-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34/h3-9,12,15H,2,10-11,13-14,16H2,1H3,(H3,29,31,32,34)
InChIKeyAHPAOTKJSXUYDR-UHFFFAOYSA-N
MW583.51 g/mol
LogP4.44
Rot. Bonds12

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

2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953642) has the molecular formula C27H27FN5O7P and a molecular weight of 583.51 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953642
Molecular FormulaC27H27FN5O7P
Molecular Weight583.51 g/mol
Exact Mass583.16
IUPAC Name2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)=C(c2ccc(C)c(F)c2)O1
InChIInChI=1S/C27H27FN5O7P/c1-17-8-9-20(12-21(17)28)24-22(39-18(2)40-24)14-38-41(35,37-13-19-6-4-3-5-7-19)16-36-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34/h3-9,12,15H,2,10-11,13-14,16H2,1H3,(H3,29,31,32,34)
InChIKeyAHPAOTKJSXUYDR-UHFFFAOYSA-N
XLogP4.44
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]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-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953642) is 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)=C(c2ccc(C)c(F)c2)O1.
What is the InChIKey of 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is AHPAOTKJSXUYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN5O7P/c1-17-8-9-20(12-21(17)28)24-22(39-18(2)40-24)14-38-41(35,37-13-19-6-4-3-5-7-19)16-36-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34/h3-9,12,15H,2,10-11,13-14,16H2,1H3,(H3,29,31,32,34).
What are the key properties of 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 583.51 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).