2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate

C9H11N5O5 — CID 21119445

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
SMILESCn1c(=O)c2c(ncn2CCO[N+](=O)[O-])n(C)c1=O
InChIInChI=1S/C9H11N5O5/c1-11-7-6(8(15)12(2)9(11)16)13(5-10-7)3-4-19-14(17)18/h5H,3-4H2,1-2H3
InChIKeyGXJKYRIJFAREAM-UHFFFAOYSA-N
MW269.22 g/mol
LogP-1.36
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate (PubChem CID 21119445) has the molecular formula C9H11N5O5 and a molecular weight of 269.22 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
PubChem CID21119445
Molecular FormulaC9H11N5O5
Molecular Weight269.22 g/mol
Exact Mass269.08
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
SMILESCn1c(=O)c2c(ncn2CCO[N+](=O)[O-])n(C)c1=O
InChIInChI=1S/C9H11N5O5/c1-11-7-6(8(15)12(2)9(11)16)13(5-10-7)3-4-19-14(17)18/h5H,3-4H2,1-2H3
InChIKeyGXJKYRIJFAREAM-UHFFFAOYSA-N
XLogP-1.36
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]ethylazanium chloride
CID 110180579
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate (CID 21119445) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate is Cn1c(=O)c2c(ncn2CCO[N+](=O)[O-])n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate?
The InChIKey is GXJKYRIJFAREAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O5/c1-11-7-6(8(15)12(2)9(11)16)13(5-10-7)3-4-19-14(17)18/h5H,3-4H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate has a molecular weight of 269.22 g/mol, XLogP of -1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate is sourced from PubChem (CID 21119445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).