sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride

C8H13N5NaO4P — CID 175088142

IUPACsodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
SMILESNc1ncnc2c1ncn2CCOCP(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C8H12N5O4P.Na.H/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16;;/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16);;/q;+1;-1
InChIKeySZNBVWGTPMFUEZ-UHFFFAOYSA-N
MW297.19 g/mol
LogP-3.32
Rot. Bonds5

About sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride

sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride (PubChem CID 175088142) has the molecular formula C8H13N5NaO4P and a molecular weight of 297.19 g/mol. Its IUPAC name is sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride.

Molecular Properties

Compound Namesodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
PubChem CID175088142
Molecular FormulaC8H13N5NaO4P
Molecular Weight297.19 g/mol
Exact Mass297.06
IUPAC Namesodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
SMILESNc1ncnc2c1ncn2CCOCP(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C8H12N5O4P.Na.H/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16;;/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16);;/q;+1;-1
InChIKeySZNBVWGTPMFUEZ-UHFFFAOYSA-N
XLogP-3.32
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 5-3.32
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

2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
disodium;9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 54771818
2-(6-aminopurin-9-yl)ethoxymethyl-[oxido(phosphonatooxy)phosphoryl]oxyphosphinate
CID 44581912
9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 59288010
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-(6-aminopurin-9-yl)ethoxymethyl-methylphosphinic acid
CID 157352579
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
CID 70674498
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10621184

Frequently Asked Questions

What is the IUPAC name of sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride?
The IUPAC name of sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride (CID 175088142) is sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride.
What is the SMILES notation for sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride?
The canonical SMILES for sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride is Nc1ncnc2c1ncn2CCOCP(=O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride?
The InChIKey is SZNBVWGTPMFUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N5O4P.Na.H/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16;;/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16);;/q;+1;-1.
What are the key properties of sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride?
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride has a molecular weight of 297.19 g/mol, XLogP of -3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride is sourced from PubChem (CID 175088142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).