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

C16H19N6O3P — CID 24764114

IUPAC9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
SMILESCC1OP(=O)(COCCn2cnc3c(N)ncnc32)Nc2ccccc21
InChIInChI=1S/C16H19N6O3P/c1-11-12-4-2-3-5-13(12)21-26(23,25-11)10-24-7-6-22-9-20-14-15(17)18-8-19-16(14)22/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,23)(H2,17,18,19)
InChIKeyIOFQCGGIUJJGEJ-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.78
Rot. Bonds5

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

9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine (PubChem CID 24764114) has the molecular formula C16H19N6O3P and a molecular weight of 374.34 g/mol. Its IUPAC name is 9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
PubChem CID24764114
Molecular FormulaC16H19N6O3P
Molecular Weight374.34 g/mol
Exact Mass374.13
IUPAC Name9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
SMILESCC1OP(=O)(COCCn2cnc3c(N)ncnc32)Nc2ccccc21
InChIInChI=1S/C16H19N6O3P/c1-11-12-4-2-3-5-13(12)21-26(23,25-11)10-24-7-6-22-9-20-14-15(17)18-8-19-16(14)22/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,23)(H2,17,18,19)
InChIKeyIOFQCGGIUJJGEJ-UHFFFAOYSA-N
XLogP2.78
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.78
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-[(4-methyl-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-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
CID 11595988
9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine
CID 24777067
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
9-[2-[2-(dimethylamino)ethoxy]ethyl]purin-6-amine
CID 15334366
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
CID 70674498
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 59288010

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
The IUPAC name of 9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine (CID 24764114) is 9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine.
What is the SMILES notation for 9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
The canonical SMILES for 9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine is CC1OP(=O)(COCCn2cnc3c(N)ncnc32)Nc2ccccc21.
What is the InChIKey of 9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
The InChIKey is IOFQCGGIUJJGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N6O3P/c1-11-12-4-2-3-5-13(12)21-26(23,25-11)10-24-7-6-22-9-20-14-15(17)18-8-19-16(14)22/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,23)(H2,17,18,19).
What are the key properties of 9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine has a molecular weight of 374.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine is sourced from PubChem (CID 24764114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).