1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione

C23H40N4O3 — CID 19956629

IUPAC1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione
SMILESCCCCCCCCCCCCCCCCCCn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O
InChIInChI=1S/C23H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21(28)19-20(26-23(27)30)25-22(29)24-19/h2-18H2,1H3,(H,26,30)(H2,24,25,29)
InChIKeyVHRUQRQOTAWZRB-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.97
Rot. Bonds17

About 1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione

1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione (PubChem CID 19956629) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione.

Molecular Properties

Compound Name1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione
PubChem CID19956629
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione
SMILESCCCCCCCCCCCCCCCCCCn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O
InChIInChI=1S/C23H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21(28)19-20(26-23(27)30)25-22(29)24-19/h2-18H2,1H3,(H,26,30)(H2,24,25,29)
InChIKeyVHRUQRQOTAWZRB-UHFFFAOYSA-N
XLogP4.97
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione?
The IUPAC name of 1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione (CID 19956629) is 1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione.
What is the SMILES notation for 1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione?
The canonical SMILES for 1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione is CCCCCCCCCCCCCCCCCCn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O.
What is the InChIKey of 1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione?
The InChIKey is VHRUQRQOTAWZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21(28)19-20(26-23(27)30)25-22(29)24-19/h2-18H2,1H3,(H,26,30)(H2,24,25,29).
What are the key properties of 1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione?
1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione has a molecular weight of 420.60 g/mol, XLogP of 4.97, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-7,9-dihydro-3H-purine-2,6,8-trione is sourced from PubChem (CID 19956629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).