6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one

C14H18N4O4S — CID 56730194

IUPAC6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1c2cnc(N3CCOCC3)nc2CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N4O4S/c19-13-11-7-15-14(17-2-4-22-5-3-17)16-12(11)8-18(13)10-1-6-23(20,21)9-10/h7,10H,1-6,8-9H2
InChIKeyPTQJEXHWWJNXIE-UHFFFAOYSA-N
MW338.39 g/mol
LogP-0.54
Rot. Bonds2

About 6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 56730194) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is 6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID56730194
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1c2cnc(N3CCOCC3)nc2CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N4O4S/c19-13-11-7-15-14(17-2-4-22-5-3-17)16-12(11)8-18(13)10-1-6-23(20,21)9-10/h7,10H,1-6,8-9H2
InChIKeyPTQJEXHWWJNXIE-UHFFFAOYSA-N
XLogP-0.54
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 56730194) is 6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one is O=C1c2cnc(N3CCOCC3)nc2CN1C1CCS(=O)(=O)C1.
What is the InChIKey of 6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is PTQJEXHWWJNXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c19-13-11-7-15-14(17-2-4-22-5-3-17)16-12(11)8-18(13)10-1-6-23(20,21)9-10/h7,10H,1-6,8-9H2.
What are the key properties of 6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 338.39 g/mol, XLogP of -0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxothiolan-3-yl)-2-morpholin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 56730194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).