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

C21H25FN5O7P — CID 136953576

IUPAC2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=CCC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C21H25FN5O7P/c1-3-4-15(28)11-34-35(30,33-10-14-5-6-17(31-2)16(22)9-14)13-32-8-7-27-12-24-18-19(27)25-21(23)26-20(18)29/h3,5-6,9,12H,1,4,7-8,10-11,13H2,2H3,(H3,23,25,26,29)
InChIKeyFVYKDNBQTAWRKK-UHFFFAOYSA-N
MW509.43 g/mol
LogP2.40
Rot. Bonds14

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

2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953576) has the molecular formula C21H25FN5O7P and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953576
Molecular FormulaC21H25FN5O7P
Molecular Weight509.43 g/mol
Exact Mass509.15
IUPAC Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=CCC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C21H25FN5O7P/c1-3-4-15(28)11-34-35(30,33-10-14-5-6-17(31-2)16(22)9-14)13-32-8-7-27-12-24-18-19(27)25-21(23)26-20(18)29/h3,5-6,9,12H,1,4,7-8,10-11,13H2,2H3,(H3,23,25,26,29)
InChIKeyFVYKDNBQTAWRKK-UHFFFAOYSA-N
XLogP2.40
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953576) is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is C=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-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is FVYKDNBQTAWRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN5O7P/c1-3-4-15(28)11-34-35(30,33-10-14-5-6-17(31-2)16(22)9-14)13-32-8-7-27-12-24-18-19(27)25-21(23)26-20(18)29/h3,5-6,9,12H,1,4,7-8,10-11,13H2,2H3,(H3,23,25,26,29).
What are the key properties of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 509.43 g/mol, XLogP of 2.40, 14 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-oxopent-4-enoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).