2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C10H13N3O2S — CID 136941240

IUPAC2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CSCCO2)nc2c1CNC2
InChIInChI=1S/C10H13N3O2S/c14-10-6-3-11-4-7(6)12-9(13-10)8-5-16-2-1-15-8/h8,11H,1-5H2,(H,12,13,14)
InChIKeyXXBIWMSLGAUCHY-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.18
Rot. Bonds1

About 2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941240) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941240
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CSCCO2)nc2c1CNC2
InChIInChI=1S/C10H13N3O2S/c14-10-6-3-11-4-7(6)12-9(13-10)8-5-16-2-1-15-8/h8,11H,1-5H2,(H,12,13,14)
InChIKeyXXBIWMSLGAUCHY-UHFFFAOYSA-N
XLogP0.18
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-(1,4-oxathian-2-yl)-5-propyl-1H-pyrimidin-6-one
CID 79965531
2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941325
5-(3-fluorophenyl)-4-hydroxy-2-(1,4-oxathian-2-yl)-1H-pyrimidin-6-one
CID 79961663
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136992302
2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride
CID 136666284
2-(1,4-oxathian-2-yl)-1H-imidazole-5-carbaldehyde
CID 79970571
6-ethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106476255
2-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 137015060
2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941556
2-(oxolan-3-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941398
3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
CID 79962782
1-[5-(1,4-oxathian-2-yl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 79969111

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941240) is 2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2CSCCO2)nc2c1CNC2.
What is the InChIKey of 2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is XXBIWMSLGAUCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c14-10-6-3-11-4-7(6)12-9(13-10)8-5-16-2-1-15-8/h8,11H,1-5H2,(H,12,13,14).
What are the key properties of 2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 239.30 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).