9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine

C15H16FN6O3P — CID 11595988

IUPAC9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOCP1(=O)Nc2cccc(F)c2CO1
InChIInChI=1S/C15H16FN6O3P/c16-11-2-1-3-12-10(11)6-25-26(23,21-12)9-24-5-4-22-8-20-13-14(17)18-7-19-15(13)22/h1-3,7-8H,4-6,9H2,(H,21,23)(H2,17,18,19)
InChIKeyBXLGWHJTULIGEH-UHFFFAOYSA-N
MW378.30 g/mol
LogP2.36
Rot. Bonds5

About 9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine

9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine (PubChem CID 11595988) has the molecular formula C15H16FN6O3P and a molecular weight of 378.30 g/mol. Its IUPAC name is 9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
PubChem CID11595988
Molecular FormulaC15H16FN6O3P
Molecular Weight378.30 g/mol
Exact Mass378.10
IUPAC Name9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOCP1(=O)Nc2cccc(F)c2CO1
InChIInChI=1S/C15H16FN6O3P/c16-11-2-1-3-12-10(11)6-25-26(23,21-12)9-24-5-4-22-8-20-13-14(17)18-7-19-15(13)22/h1-3,7-8H,4-6,9H2,(H,21,23)(H2,17,18,19)
InChIKeyBXLGWHJTULIGEH-UHFFFAOYSA-N
XLogP2.36
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine with MolForge

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Related Compounds

9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
CID 24764114
9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine
CID 24777067
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
4-[3-(6-aminopurin-9-yl)propyl]morpholine-3,5-dione
CID 66424528
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
9-[2-[2-(dimethylamino)ethoxy]ethyl]purin-6-amine
CID 15334366
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 59288010
9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine
CID 55215661

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
The IUPAC name of 9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine (CID 11595988) is 9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine.
What is the SMILES notation for 9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
The canonical SMILES for 9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine is Nc1ncnc2c1ncn2CCOCP1(=O)Nc2cccc(F)c2CO1.
What is the InChIKey of 9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
The InChIKey is BXLGWHJTULIGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN6O3P/c16-11-2-1-3-12-10(11)6-25-26(23,21-12)9-24-5-4-22-8-20-13-14(17)18-7-19-15(13)22/h1-3,7-8H,4-6,9H2,(H,21,23)(H2,17,18,19).
What are the key properties of 9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine has a molecular weight of 378.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine is sourced from PubChem (CID 11595988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).