2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide

C13H18N5O3S+ — CID 78207897

IUPAC2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
SMILESC=C(C)C[N+]1=C(SCC(N)=O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H17N5O3S/c1-7(2)5-18-9-10(15-12(18)22-6-8(14)19)16(3)13(21)17(4)11(9)20/h9H,1,5-6H2,2-4H3,(H-,14,19)/p+1
InChIKeyNNFPUCIFIRLQQF-UHFFFAOYSA-O
MW324.39 g/mol
LogP-0.55
Rot. Bonds4

About 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide

2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide (PubChem CID 78207897) has the molecular formula C13H18N5O3S+ and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
PubChem CID78207897
Molecular FormulaC13H18N5O3S+
Molecular Weight324.39 g/mol
Exact Mass324.11
IUPAC Name2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
SMILESC=C(C)C[N+]1=C(SCC(N)=O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H17N5O3S/c1-7(2)5-18-9-10(15-12(18)22-6-8(14)19)16(3)13(21)17(4)11(9)20/h9H,1,5-6H2,2-4H3,(H-,14,19)/p+1
InChIKeyNNFPUCIFIRLQQF-UHFFFAOYSA-O
XLogP-0.55
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78213480
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74549143
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide
CID 78304276
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74776569
8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 85289440
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 78212941
methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 73453220
8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 78203575

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide (CID 78207897) is 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide is C=C(C)C[N+]1=C(SCC(N)=O)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide?
The InChIKey is NNFPUCIFIRLQQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N5O3S/c1-7(2)5-18-9-10(15-12(18)22-6-8(14)19)16(3)13(21)17(4)11(9)20/h9H,1,5-6H2,2-4H3,(H-,14,19)/p+1.
What are the key properties of 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide?
2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide has a molecular weight of 324.39 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide is sourced from PubChem (CID 78207897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).