8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione

C30H55N5O2 — CID 3620637

IUPAC8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCn1c(N(CCCC)CCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C30H55N5O2/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-25-35-26-27(33(4)30(37)32-28(26)36)31-29(35)34(23-9-6-2)24-10-7-3/h5-25H2,1-4H3,(H,32,36,37)
InChIKeyDUBQEPJXRMGZFO-UHFFFAOYSA-N
MW517.80 g/mol
LogP7.31
Rot. Bonds22

About 8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione

8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione (PubChem CID 3620637) has the molecular formula C30H55N5O2 and a molecular weight of 517.80 g/mol. Its IUPAC name is 8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
PubChem CID3620637
Molecular FormulaC30H55N5O2
Molecular Weight517.80 g/mol
Exact Mass517.44
IUPAC Name8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCn1c(N(CCCC)CCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C30H55N5O2/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-25-35-26-27(33(4)30(37)32-28(26)36)31-29(35)34(23-9-6-2)24-10-7-3/h5-25H2,1-4H3,(H,32,36,37)
InChIKeyDUBQEPJXRMGZFO-UHFFFAOYSA-N
XLogP7.31
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione
CID 3097484
8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione
CID 3097485
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3696919
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992

Frequently Asked Questions

What is the IUPAC name of 8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione (CID 3620637) is 8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione is CCCCCCCCCCCCCCCCn1c(N(CCCC)CCCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione?
The InChIKey is DUBQEPJXRMGZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N5O2/c1-5-8-11-12-13-14-15-16-17-18-19-20-21-22-25-35-26-27(33(4)30(37)32-28(26)36)31-29(35)34(23-9-6-2)24-10-7-3/h5-25H2,1-4H3,(H,32,36,37).
What are the key properties of 8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione?
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione has a molecular weight of 517.80 g/mol, XLogP of 7.31, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3620637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).