9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine

C12H20N5O3PS — CID 10088910

IUPAC9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine
SMILESCCOP(=O)(CSCCn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C12H20N5O3PS/c1-3-19-21(18,20-4-2)9-22-6-5-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,3-6,9H2,1-2H3,(H2,13,14,15)
InChIKeyLVGJOJNGZSALCP-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.37
Rot. Bonds9

About 9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine

9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine (PubChem CID 10088910) has the molecular formula C12H20N5O3PS and a molecular weight of 345.37 g/mol. Its IUPAC name is 9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine
PubChem CID10088910
Molecular FormulaC12H20N5O3PS
Molecular Weight345.37 g/mol
Exact Mass345.10
IUPAC Name9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine
SMILESCCOP(=O)(CSCCn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C12H20N5O3PS/c1-3-19-21(18,20-4-2)9-22-6-5-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,3-6,9H2,1-2H3,(H2,13,14,15)
InChIKeyLVGJOJNGZSALCP-UHFFFAOYSA-N
XLogP2.37
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
CID 46186476
9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine
CID 15450660
1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone
CID 46183235
9-nonylpurin-6-amine
CID 3816519
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450
9-[2-(4-ethoxyphenoxy)ethyl]purin-6-amine;hydrochloride
CID 126459868
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol
CID 19808652

Frequently Asked Questions

What is the IUPAC name of 9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine?
The IUPAC name of 9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine (CID 10088910) is 9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine.
What is the SMILES notation for 9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine?
The canonical SMILES for 9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine is CCOP(=O)(CSCCn1cnc2c(N)ncnc21)OCC.
What is the InChIKey of 9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine?
The InChIKey is LVGJOJNGZSALCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N5O3PS/c1-3-19-21(18,20-4-2)9-22-6-5-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,3-6,9H2,1-2H3,(H2,13,14,15).
What are the key properties of 9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine?
9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine has a molecular weight of 345.37 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine is sourced from PubChem (CID 10088910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).