2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one

C27H31FN5O8P — CID 136953881

IUPAC2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)ccc1C
InChIInChI=1S/C27H31FN5O8P/c1-17-4-6-19(13-23(17)38-3)21(34)15-41-42(36,40-14-18-5-7-22(37-2)20(28)12-18)11-10-39-9-8-33-16-30-24-25(33)31-27(29)32-26(24)35/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H3,29,31,32,35)
InChIKeyNWLUMRLSBBJEDL-UHFFFAOYSA-N
MW603.54 g/mol
LogP3.49
Rot. Bonds15

About 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 136953881) has the molecular formula C27H31FN5O8P and a molecular weight of 603.54 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
PubChem CID136953881
Molecular FormulaC27H31FN5O8P
Molecular Weight603.54 g/mol
Exact Mass603.19
IUPAC Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)ccc1C
InChIInChI=1S/C27H31FN5O8P/c1-17-4-6-19(13-23(17)38-3)21(34)15-41-42(36,40-14-18-5-7-22(37-2)20(28)12-18)11-10-39-9-8-33-16-30-24-25(33)31-27(29)32-26(24)35/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H3,29,31,32,35)
InChIKeyNWLUMRLSBBJEDL-UHFFFAOYSA-N
XLogP3.49
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.54
LogP ≤ 53.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 136953881) is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is COc1cc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)ccc1C.
What is the InChIKey of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The InChIKey is NWLUMRLSBBJEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN5O8P/c1-17-4-6-19(13-23(17)38-3)21(34)15-41-42(36,40-14-18-5-7-22(37-2)20(28)12-18)11-10-39-9-8-33-16-30-24-25(33)31-27(29)32-26(24)35/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H3,29,31,32,35).
What are the key properties of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 603.54 g/mol, XLogP of 3.49, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).