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

C8H12N5O3PS — CID 54577179

IUPAC9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOCP(O)(O)=S
InChIInChI=1S/C8H12N5O3PS/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-16-5-17(14,15)18/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,18)
InChIKeyHUXZXCILZRCOPF-UHFFFAOYSA-N
MW289.26 g/mol
LogP-0.32
Rot. Bonds5

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

9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine (PubChem CID 54577179) has the molecular formula C8H12N5O3PS and a molecular weight of 289.26 g/mol. Its IUPAC name is 9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
PubChem CID54577179
Molecular FormulaC8H12N5O3PS
Molecular Weight289.26 g/mol
Exact Mass289.04
IUPAC Name9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOCP(O)(O)=S
InChIInChI=1S/C8H12N5O3PS/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-16-5-17(14,15)18/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,18)
InChIKeyHUXZXCILZRCOPF-UHFFFAOYSA-N
XLogP-0.32
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 59288010
disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 54771818
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
CID 44581912
9-[2-[2-(dimethylamino)ethoxy]ethyl]purin-6-amine
CID 15334366
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
CID 70674498
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10621184

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine?
The IUPAC name of 9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine (CID 54577179) is 9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine.
What is the SMILES notation for 9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine?
The canonical SMILES for 9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine is Nc1ncnc2c1ncn2CCOCP(O)(O)=S.
What is the InChIKey of 9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine?
The InChIKey is HUXZXCILZRCOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N5O3PS/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-16-5-17(14,15)18/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,18).
What are the key properties of 9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine?
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine has a molecular weight of 289.26 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine is sourced from PubChem (CID 54577179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).