2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid

C10H11N4O4S+ — CID 73257424

IUPAC2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid
SMILESCN1C(=O)N(CC(=O)O)C(=O)C2C1=NC1=[N+]2CCS1
InChIInChI=1S/C10H10N4O4S/c1-12-7-6(13-2-3-19-9(13)11-7)8(17)14(10(12)18)4-5(15)16/h6H,2-4H2,1H3/p+1
InChIKeyYBLQBRHWGAAQBO-UHFFFAOYSA-O
MW283.29 g/mol
LogP-1.14
Rot. Bonds2

About 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid

2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid (PubChem CID 73257424) has the molecular formula C10H11N4O4S+ and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid
PubChem CID73257424
Molecular FormulaC10H11N4O4S+
Molecular Weight283.29 g/mol
Exact Mass283.05
IUPAC Name2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid
SMILESCN1C(=O)N(CC(=O)O)C(=O)C2C1=NC1=[N+]2CCS1
InChIInChI=1S/C10H10N4O4S/c1-12-7-6(13-2-3-19-9(13)11-7)8(17)14(10(12)18)4-5(15)16/h6H,2-4H2,1H3/p+1
InChIKeyYBLQBRHWGAAQBO-UHFFFAOYSA-O
XLogP-1.14
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-1.14
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

Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate
CID 72727445
Ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate
CID 74157352
propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 74526081
7-ethyl-8-(2-hydroxyethylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74526118
7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
CID 74526121
ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate
CID 78202138
methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 78202709
2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid
CID 78204381
methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 78204487
2-ethyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
CID 78206146
4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
CID 78207032

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid?
The IUPAC name of 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid (CID 73257424) is 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid is CN1C(=O)N(CC(=O)O)C(=O)C2C1=NC1=[N+]2CCS1.
What is the InChIKey of 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid?
The InChIKey is YBLQBRHWGAAQBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N4O4S/c1-12-7-6(13-2-3-19-9(13)11-7)8(17)14(10(12)18)4-5(15)16/h6H,2-4H2,1H3/p+1.
What are the key properties of 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid?
2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid has a molecular weight of 283.29 g/mol, XLogP of -1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid is sourced from PubChem (CID 73257424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).