6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione

C9H10N4O4S — CID 20585548

IUPAC6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
SMILESC=C(CCn1c(=O)c2nsnc2n(C)c1=O)OO
InChIInChI=1S/C9H10N4O4S/c1-5(17-16)3-4-13-8(14)6-7(11-18-10-6)12(2)9(13)15/h16H,1,3-4H2,2H3
InChIKeyTVLSFPZNPYYWQS-UHFFFAOYSA-N
MW270.27 g/mol
LogP-0.05
Rot. Bonds4

About 6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione

6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione (PubChem CID 20585548) has the molecular formula C9H10N4O4S and a molecular weight of 270.27 g/mol. Its IUPAC name is 6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
PubChem CID20585548
Molecular FormulaC9H10N4O4S
Molecular Weight270.27 g/mol
Exact Mass270.04
IUPAC Name6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
SMILESC=C(CCn1c(=O)c2nsnc2n(C)c1=O)OO
InChIInChI=1S/C9H10N4O4S/c1-5(17-16)3-4-13-8(14)6-7(11-18-10-6)12(2)9(13)15/h16H,1,3-4H2,2H3
InChIKeyTVLSFPZNPYYWQS-UHFFFAOYSA-N
XLogP-0.05
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-(5-hydroxyhexyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
CID 23516891
8-deuterio-3,7-dimethyl-1-[(5R)-4,4,5-trideuterio-5-hydroxypentyl]purine-2,6-dione
CID 88854925
3-(8-methoxy-1-methyl-2,4-dioxoquinazolin-3-yl)propanoic acid
CID 117263418
8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
CID 3048476
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
CID 38666355
1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464410
3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile
CID 51058636
3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate
CID 20822795
ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate
CID 3163141
6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163147
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione (CID 20585548) is 6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione is C=C(CCn1c(=O)c2nsnc2n(C)c1=O)OO.
What is the InChIKey of 6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione?
The InChIKey is TVLSFPZNPYYWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S/c1-5(17-16)3-4-13-8(14)6-7(11-18-10-6)12(2)9(13)15/h16H,1,3-4H2,2H3.
What are the key properties of 6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione?
6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione has a molecular weight of 270.27 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroperoxybut-3-enyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione is sourced from PubChem (CID 20585548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).