2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C13H12N4O4S — CID 166354776

IUPAC2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(C(=O)c1scc3c1OCCO3)C2
InChIInChI=1S/C13H12N4O4S/c14-13-15-7-4-17(3-6(7)11(18)16-13)12(19)10-9-8(5-22-10)20-1-2-21-9/h5H,1-4H2,(H3,14,15,16,18)
InChIKeySIHRWHCRICJLIF-UHFFFAOYSA-N
MW320.33 g/mol
LogP0.34
Rot. Bonds1

About 2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 166354776) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID166354776
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(C(=O)c1scc3c1OCCO3)C2
InChIInChI=1S/C13H12N4O4S/c14-13-15-7-4-17(3-6(7)11(18)16-13)12(19)10-9-8(5-22-10)20-1-2-21-9/h5H,1-4H2,(H3,14,15,16,18)
InChIKeySIHRWHCRICJLIF-UHFFFAOYSA-N
XLogP0.34
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 166354776) is 2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is Nc1nc2c(c(=O)[nH]1)CN(C(=O)c1scc3c1OCCO3)C2.
What is the InChIKey of 2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is SIHRWHCRICJLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S/c14-13-15-7-4-17(3-6(7)11(18)16-13)12(19)10-9-8(5-22-10)20-1-2-21-9/h5H,1-4H2,(H3,14,15,16,18).
What are the key properties of 2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 320.33 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166354776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).