3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione

C17H26N4O3 — CID 15486843

IUPAC3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCCCCCCCCC2CO2)c(=O)c2[nH]cnc21
InChIInChI=1S/C17H26N4O3/c1-20-15-14(18-12-19-15)16(22)21(17(20)23)10-8-6-4-2-3-5-7-9-13-11-24-13/h12-13H,2-11H2,1H3,(H,18,19)
InChIKeyRHNFJKBNJKTVPM-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.94
Rot. Bonds10

About 3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione

3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione (PubChem CID 15486843) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione
PubChem CID15486843
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCCCCCCCCC2CO2)c(=O)c2[nH]cnc21
InChIInChI=1S/C17H26N4O3/c1-20-15-14(18-12-19-15)16(22)21(17(20)23)10-8-6-4-2-3-5-7-9-13-11-24-13/h12-13H,2-11H2,1H3,(H,18,19)
InChIKeyRHNFJKBNJKTVPM-UHFFFAOYSA-N
XLogP1.94
TPSA85.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione (CID 15486843) is 3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione is Cn1c(=O)n(CCCCCCCCCC2CO2)c(=O)c2[nH]cnc21.
What is the InChIKey of 3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione?
The InChIKey is RHNFJKBNJKTVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-20-15-14(18-12-19-15)16(22)21(17(20)23)10-8-6-4-2-3-5-7-9-13-11-24-13/h12-13H,2-11H2,1H3,(H,18,19).
What are the key properties of 3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione?
3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione has a molecular weight of 334.42 g/mol, XLogP of 1.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione is sourced from PubChem (CID 15486843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).