2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide

C9H8N8O — CID 146590350

IUPAC2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide
SMILESN#CN(C#N)OCCn1cnc2c(N)ncnc21
InChIInChI=1S/C9H8N8O/c10-3-17(4-11)18-2-1-16-6-15-7-8(12)13-5-14-9(7)16/h5-6H,1-2H2,(H2,12,13,14)
InChIKeyBWYPHHPHWBNYNF-UHFFFAOYSA-N
MW244.22 g/mol
LogP-0.40
Rot. Bonds4

About 2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide

2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide (PubChem CID 146590350) has the molecular formula C9H8N8O and a molecular weight of 244.22 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide
PubChem CID146590350
Molecular FormulaC9H8N8O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide
SMILESN#CN(C#N)OCCn1cnc2c(N)ncnc21
InChIInChI=1S/C9H8N8O/c10-3-17(4-11)18-2-1-16-6-15-7-8(12)13-5-14-9(7)16/h5-6H,1-2H2,(H2,12,13,14)
InChIKeyBWYPHHPHWBNYNF-UHFFFAOYSA-N
XLogP-0.40
TPSA129.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
9-[2-[2-(dimethylamino)ethoxy]ethyl]purin-6-amine
CID 15334366
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[2-(methoxymethylamino)ethyl]purin-6-amine
CID 67932489
9-[2-[methoxy(methyl)amino]ethyl]purin-6-amine;hydrochloride
CID 88596334
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
9-[2-(dioxidophosphinothioylmethoxy)ethyl]purin-6-amine
CID 59288010
9-[2-(4-ethoxyphenoxy)ethyl]purin-6-amine;hydrochloride
CID 126459868
9-pent-4-ynylpurin-6-amine
CID 91098853
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide?
The IUPAC name of 2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide (CID 146590350) is 2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide.
What is the SMILES notation for 2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide?
The canonical SMILES for 2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide is N#CN(C#N)OCCn1cnc2c(N)ncnc21.
What is the InChIKey of 2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide?
The InChIKey is BWYPHHPHWBNYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N8O/c10-3-17(4-11)18-2-1-16-6-15-7-8(12)13-5-14-9(7)16/h5-6H,1-2H2,(H2,12,13,14).
What are the key properties of 2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide?
2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide has a molecular weight of 244.22 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide is sourced from PubChem (CID 146590350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).