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

C19H23FN5O7P — CID 136953575

IUPAC2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(C)=O)cc1F
InChIInChI=1S/C19H23FN5O7P/c1-12(26)8-31-33(28,32-9-13-3-4-15(29-2)14(20)7-13)11-30-6-5-25-10-22-16-17(25)23-19(21)24-18(16)27/h3-4,7,10H,5-6,8-9,11H2,1-2H3,(H3,21,23,24,27)
InChIKeyXQCCBNXUSCIBJA-UHFFFAOYSA-N
MW483.39 g/mol
LogP1.84
Rot. Bonds12

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

2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953575) has the molecular formula C19H23FN5O7P and a molecular weight of 483.39 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953575
Molecular FormulaC19H23FN5O7P
Molecular Weight483.39 g/mol
Exact Mass483.13
IUPAC Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(C)=O)cc1F
InChIInChI=1S/C19H23FN5O7P/c1-12(26)8-31-33(28,32-9-13-3-4-15(29-2)14(20)7-13)11-30-6-5-25-10-22-16-17(25)23-19(21)24-18(16)27/h3-4,7,10H,5-6,8-9,11H2,1-2H3,(H3,21,23,24,27)
InChIKeyXQCCBNXUSCIBJA-UHFFFAOYSA-N
XLogP1.84
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 51.84
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-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953575) is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(C)=O)cc1F.
What is the InChIKey of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is XQCCBNXUSCIBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN5O7P/c1-12(26)8-31-33(28,32-9-13-3-4-15(29-2)14(20)7-13)11-30-6-5-25-10-22-16-17(25)23-19(21)24-18(16)27/h3-4,7,10H,5-6,8-9,11H2,1-2H3,(H3,21,23,24,27).
What are the key properties of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 483.39 g/mol, XLogP of 1.84, 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-[[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).