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

C20H25FN5O7P — CID 136953586

IUPAC2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C20H25FN5O7P/c1-3-14(27)10-33-34(29,32-9-13-4-5-16(30-2)15(21)8-13)12-31-7-6-26-11-23-17-18(26)24-20(22)25-19(17)28/h4-5,8,11H,3,6-7,9-10,12H2,1-2H3,(H3,22,24,25,28)
InChIKeyIUTMJUJVVXXFMZ-UHFFFAOYSA-N
MW497.42 g/mol
LogP2.23
Rot. Bonds13

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

2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953586) has the molecular formula C20H25FN5O7P and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953586
Molecular FormulaC20H25FN5O7P
Molecular Weight497.42 g/mol
Exact Mass497.15
IUPAC Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C20H25FN5O7P/c1-3-14(27)10-33-34(29,32-9-13-4-5-16(30-2)15(21)8-13)12-31-7-6-26-11-23-17-18(26)24-20(22)25-19(17)28/h4-5,8,11H,3,6-7,9-10,12H2,1-2H3,(H3,22,24,25,28)
InChIKeyIUTMJUJVVXXFMZ-UHFFFAOYSA-N
XLogP2.23
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 52.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953586) is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1.
What is the InChIKey of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is IUTMJUJVVXXFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN5O7P/c1-3-14(27)10-33-34(29,32-9-13-4-5-16(30-2)15(21)8-13)12-31-7-6-26-11-23-17-18(26)24-20(22)25-19(17)28/h4-5,8,11H,3,6-7,9-10,12H2,1-2H3,(H3,22,24,25,28).
What are the key properties of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 497.42 g/mol, XLogP of 2.23, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).