1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one

C8H10N4O2S — CID 142820609

IUPAC1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one
SMILESCOCCn1c(=S)[nH]c2nc[nH]c2c1=O
InChIInChI=1S/C8H10N4O2S/c1-14-3-2-12-7(13)5-6(10-4-9-5)11-8(12)15/h4H,2-3H2,1H3,(H,9,10)(H,11,15)
InChIKeyUNXMWMLOBGYWOM-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.43
Rot. Bonds3

About 1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one

1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one (PubChem CID 142820609) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one
PubChem CID142820609
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one
SMILESCOCCn1c(=S)[nH]c2nc[nH]c2c1=O
InChIInChI=1S/C8H10N4O2S/c1-14-3-2-12-7(13)5-6(10-4-9-5)11-8(12)15/h4H,2-3H2,1H3,(H,9,10)(H,11,15)
InChIKeyUNXMWMLOBGYWOM-UHFFFAOYSA-N
XLogP0.43
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one
CID 70978515
6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3243613
3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767839
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
3-(2-methoxyethyl)-4-oxo-N-pyridin-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 18592722
1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione
CID 14969717
3-propyl-2-sulfanylidene-7H-purin-6-one
CID 11063703
1-[2-amino-4-(2-methoxyethyl)-3-pyridinyl]-3,7-dihydropurine-2,6-dione
CID 67054520
6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3240539
3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione
CID 66769881
6-bromo-3-(2-methoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306823
3-(2-methylpropyl)-7H-purine-2,6-dithione
CID 11776453

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
The IUPAC name of 1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one (CID 142820609) is 1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one.
What is the SMILES notation for 1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
The canonical SMILES for 1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one is COCCn1c(=S)[nH]c2nc[nH]c2c1=O.
What is the InChIKey of 1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
The InChIKey is UNXMWMLOBGYWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-14-3-2-12-7(13)5-6(10-4-9-5)11-8(12)15/h4H,2-3H2,1H3,(H,9,10)(H,11,15).
What are the key properties of 1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one has a molecular weight of 226.26 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one is sourced from PubChem (CID 142820609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).