2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione

C16H25N5O2 — CID 135524542

IUPAC2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(CCCCCCCC)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C16H25N5O2/c1-3-5-6-7-8-9-11-21-13-12(14(22)19-15(17)18-13)20(10-4-2)16(21)23/h4H,2-3,5-11H2,1H3,(H3,17,18,19,22)
InChIKeyBPGBXIWNXCGRFG-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.02
Rot. Bonds9

About 2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione

2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione (PubChem CID 135524542) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione
PubChem CID135524542
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(CCCCCCCC)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C16H25N5O2/c1-3-5-6-7-8-9-11-21-13-12(14(22)19-15(17)18-13)20(10-4-2)16(21)23/h4H,2-3,5-11H2,1H3,(H3,17,18,19,22)
InChIKeyBPGBXIWNXCGRFG-UHFFFAOYSA-N
XLogP2.02
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione (CID 135524542) is 2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione is C=CCn1c(=O)n(CCCCCCCC)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione?
The InChIKey is BPGBXIWNXCGRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-3-5-6-7-8-9-11-21-13-12(14(22)19-15(17)18-13)20(10-4-2)16(21)23/h4H,2-3,5-11H2,1H3,(H3,17,18,19,22).
What are the key properties of 2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione?
2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione has a molecular weight of 319.41 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione is sourced from PubChem (CID 135524542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).