3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide

C21H35N5O3 — CID 70242188

IUPAC3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide
SMILESCCCCCCCCCn1c(=O)c2[nH]c(C(C)(C)C)nc2n(CCC(N)=O)c1=O
InChIInChI=1S/C21H35N5O3/c1-5-6-7-8-9-10-11-13-26-18(28)16-17(24-19(23-16)21(2,3)4)25(20(26)29)14-12-15(22)27/h5-14H2,1-4H3,(H2,22,27)(H,23,24)
InChIKeyRUBIOIJGCORHSB-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.81
Rot. Bonds11

About 3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide

3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide (PubChem CID 70242188) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide.

Molecular Properties

Compound Name3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide
PubChem CID70242188
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Name3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide
SMILESCCCCCCCCCn1c(=O)c2[nH]c(C(C)(C)C)nc2n(CCC(N)=O)c1=O
InChIInChI=1S/C21H35N5O3/c1-5-6-7-8-9-10-11-13-26-18(28)16-17(24-19(23-16)21(2,3)4)25(20(26)29)14-12-15(22)27/h5-14H2,1-4H3,(H2,22,27)(H,23,24)
InChIKeyRUBIOIJGCORHSB-UHFFFAOYSA-N
XLogP2.81
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 21258173
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
CID 157241521
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide
CID 89048476
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
CID 59405405
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
6-hydrazinyl-3-pentyl-8-(trifluoromethyl)-7H-purin-2-one
CID 59853805
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
CID 143405412

Frequently Asked Questions

What is the IUPAC name of 3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide?
The IUPAC name of 3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide (CID 70242188) is 3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide.
What is the SMILES notation for 3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide?
The canonical SMILES for 3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide is CCCCCCCCCn1c(=O)c2[nH]c(C(C)(C)C)nc2n(CCC(N)=O)c1=O.
What is the InChIKey of 3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide?
The InChIKey is RUBIOIJGCORHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-5-6-7-8-9-10-11-13-26-18(28)16-17(24-19(23-16)21(2,3)4)25(20(26)29)14-12-15(22)27/h5-14H2,1-4H3,(H2,22,27)(H,23,24).
What are the key properties of 3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide?
3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide has a molecular weight of 405.54 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide is sourced from PubChem (CID 70242188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).