2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide

C16H23N6O3+ — CID 73258583

IUPAC2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
SMILESCc1c(C)[n+](CC(C)C)c2n1C1C(=O)N(CC(N)=O)C(=O)N(C)C1=N2
InChIInChI=1S/C16H22N6O3/c1-8(2)6-20-9(3)10(4)22-12-13(18-15(20)22)19(5)16(25)21(14(12)24)7-11(17)23/h8,12H,6-7H2,1-5H3,(H-,17,23)/p+1
InChIKeySVWVINYSGFQMFW-UHFFFAOYSA-O
MW347.40 g/mol
LogP0.01
Rot. Bonds4

About 2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide

2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide (PubChem CID 73258583) has the molecular formula C16H23N6O3+ and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide.

Molecular Properties

Compound Name2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
PubChem CID73258583
Molecular FormulaC16H23N6O3+
Molecular Weight347.40 g/mol
Exact Mass347.18
IUPAC Name2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
SMILESCc1c(C)[n+](CC(C)C)c2n1C1C(=O)N(CC(N)=O)C(=O)N(C)C1=N2
InChIInChI=1S/C16H22N6O3/c1-8(2)6-20-9(3)10(4)22-12-13(18-15(20)22)19(5)16(25)21(14(12)24)7-11(17)23/h8,12H,6-7H2,1-5H3,(H-,17,23)/p+1
InChIKeySVWVINYSGFQMFW-UHFFFAOYSA-O
XLogP0.01
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
CID 73283272
4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305524
methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate
CID 78305489
ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate
CID 73328403
4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78370325
4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305513
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281173
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73280257
6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281441
2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide
CID 73280361
4,7,8-trimethyl-6-prop-2-enyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305465
4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305511

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide?
The IUPAC name of 2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide (CID 73258583) is 2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide.
What is the SMILES notation for 2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide?
The canonical SMILES for 2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide is Cc1c(C)[n+](CC(C)C)c2n1C1C(=O)N(CC(N)=O)C(=O)N(C)C1=N2.
What is the InChIKey of 2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide?
The InChIKey is SVWVINYSGFQMFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N6O3/c1-8(2)6-20-9(3)10(4)22-12-13(18-15(20)22)19(5)16(25)21(14(12)24)7-11(17)23/h8,12H,6-7H2,1-5H3,(H-,17,23)/p+1.
What are the key properties of 2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide?
2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide has a molecular weight of 347.40 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide is sourced from PubChem (CID 73258583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).