3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one

C20H22N8O4S2 — CID 91191868

IUPAC3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one
SMILESO=c1[nH]c(=S)n(CC2CCCO2)c2c1ncn2-n1cnc2c(=O)[nH]c(=S)n(CC3CCCO3)c21
InChIInChI=1S/C20H22N8O4S2/c29-15-13-17(25(19(33)23-15)7-11-3-1-5-31-11)27(9-21-13)28-10-22-14-16(30)24-20(34)26(18(14)28)8-12-4-2-6-32-12/h9-12H,1-8H2,(H,23,29,33)(H,24,30,34)
InChIKeyZIDQQKIQFUUKTQ-UHFFFAOYSA-N
MW502.58 g/mol
LogP1.49
Rot. Bonds5

About 3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one

3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one (PubChem CID 91191868) has the molecular formula C20H22N8O4S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one
PubChem CID91191868
Molecular FormulaC20H22N8O4S2
Molecular Weight502.58 g/mol
Exact Mass502.12
IUPAC Name3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one
SMILESO=c1[nH]c(=S)n(CC2CCCO2)c2c1ncn2-n1cnc2c(=O)[nH]c(=S)n(CC3CCCO3)c21
InChIInChI=1S/C20H22N8O4S2/c29-15-13-17(25(19(33)23-15)7-11-3-1-5-31-11)27(9-21-13)28-10-22-14-16(30)24-20(34)26(18(14)28)8-12-4-2-6-32-12/h9-12H,1-8H2,(H,23,29,33)(H,24,30,34)
InChIKeyZIDQQKIQFUUKTQ-UHFFFAOYSA-N
XLogP1.49
TPSA129.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 2517686
7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 19576814
6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 159461021
3-[[(2S)-oxolan-2-yl]methyl]-4H-triazolo[4,5-d]pyrimidine-5,7-dione
CID 137138260
1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 54177697
5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 98188077
7-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823519
7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090434
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
9-methyl-2-(oxolan-2-ylmethylamino)-1H-purin-6-one
CID 137288300
11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 2171495
4-(oxan-2-ylmethyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55014299

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one?
The IUPAC name of 3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one (CID 91191868) is 3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one is O=c1[nH]c(=S)n(CC2CCCO2)c2c1ncn2-n1cnc2c(=O)[nH]c(=S)n(CC3CCCO3)c21.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one?
The InChIKey is ZIDQQKIQFUUKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O4S2/c29-15-13-17(25(19(33)23-15)7-11-3-1-5-31-11)27(9-21-13)28-10-22-14-16(30)24-20(34)26(18(14)28)8-12-4-2-6-32-12/h9-12H,1-8H2,(H,23,29,33)(H,24,30,34).
What are the key properties of 3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one?
3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one has a molecular weight of 502.58 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one is sourced from PubChem (CID 91191868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).