disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine

C8H10N5Na2O3PS — CID 54771818

IUPACdisodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOCP([O-])([O-])=S.[Na+].[Na+]
InChIInChI=1S/C8H12N5O3PS.2Na/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);;/q;2*+1/p-2
InChIKeyHQIIYLURLHFHOW-UHFFFAOYSA-L
MW333.22 g/mol
LogP-7.58
Rot. Bonds5

About disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine

disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine (PubChem CID 54771818) has the molecular formula C8H10N5Na2O3PS and a molecular weight of 333.22 g/mol. Its IUPAC name is disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine.

Molecular Properties

Compound Namedisodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
PubChem CID54771818
Molecular FormulaC8H10N5Na2O3PS
Molecular Weight333.22 g/mol
Exact Mass333.00
IUPAC Namedisodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOCP([O-])([O-])=S.[Na+].[Na+]
InChIInChI=1S/C8H12N5O3PS.2Na/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);;/q;2*+1/p-2
InChIKeyHQIIYLURLHFHOW-UHFFFAOYSA-L
XLogP-7.58
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 5-7.58
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-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 59288010
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
CID 44581912
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
9-[2-[2-(dimethylamino)ethoxy]ethyl]purin-6-amine
CID 15334366
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
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966

Frequently Asked Questions

What is the IUPAC name of disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine?
The IUPAC name of disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine (CID 54771818) is disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine.
What is the SMILES notation for disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine?
The canonical SMILES for disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine is Nc1ncnc2c1ncn2CCOCP([O-])([O-])=S.[Na+].[Na+].
What is the InChIKey of disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine?
The InChIKey is HQIIYLURLHFHOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H12N5O3PS.2Na/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);;/q;2*+1/p-2.
What are the key properties of disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine?
disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine has a molecular weight of 333.22 g/mol, XLogP of -7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine is sourced from PubChem (CID 54771818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).