7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one

C10H12N4O2S — CID 165086575

IUPAC7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESC=C(O)Cn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O2S/c1-6(15)4-14-5-11-8-7(14)9(17)13(3)10(16)12(8)2/h5,15H,1,4H2,2-3H3
InChIKeyNGEDTMFHSGIEMA-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.87
Rot. Bonds2

About 7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one

7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one (PubChem CID 165086575) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one.

Molecular Properties

Compound Name7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
PubChem CID165086575
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESC=C(O)Cn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O2S/c1-6(15)4-14-5-11-8-7(14)9(17)13(3)10(16)12(8)2/h5,15H,1,4H2,2-3H3
InChIKeyNGEDTMFHSGIEMA-UHFFFAOYSA-N
XLogP0.87
TPSA64.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155185551
1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
CID 10353992
1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
CID 164804702
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155704861
ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione
CID 164804714
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
CID 3057490
2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 164804716
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione;iodomethane;methane;vanadium
CID 165109860

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The IUPAC name of 7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one (CID 165086575) is 7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one.
What is the SMILES notation for 7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The canonical SMILES for 7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one is C=C(O)Cn1cnc2c1c(=S)n(C)c(=O)n2C.
What is the InChIKey of 7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The InChIKey is NGEDTMFHSGIEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-6(15)4-14-5-11-8-7(14)9(17)13(3)10(16)12(8)2/h5,15H,1,4H2,2-3H3.
What are the key properties of 7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one?
7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one has a molecular weight of 252.30 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one is sourced from PubChem (CID 165086575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).