6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione

C17H27N3O3S2 — CID 44764869

IUPAC6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCCC12CN(C(=O)CCCCC3CCSS3)CC1C(=O)NC(=O)N2
InChIInChI=1S/C17H27N3O3S2/c1-2-8-17-11-20(10-13(17)15(22)18-16(23)19-17)14(21)6-4-3-5-12-7-9-24-25-12/h12-13H,2-11H2,1H3,(H2,18,19,22,23)
InChIKeyBCUQGQUUNZILHH-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.54
Rot. Bonds7

About 6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione

6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 44764869) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID44764869
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCCCC12CN(C(=O)CCCCC3CCSS3)CC1C(=O)NC(=O)N2
InChIInChI=1S/C17H27N3O3S2/c1-2-8-17-11-20(10-13(17)15(22)18-16(23)19-17)14(21)6-4-3-5-12-7-9-24-25-12/h12-13H,2-11H2,1H3,(H2,18,19,22,23)
InChIKeyBCUQGQUUNZILHH-UHFFFAOYSA-N
XLogP2.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione (CID 44764869) is 6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione is CCCC12CN(C(=O)CCCCC3CCSS3)CC1C(=O)NC(=O)N2.
What is the InChIKey of 6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is BCUQGQUUNZILHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-2-8-17-11-20(10-13(17)15(22)18-16(23)19-17)14(21)6-4-3-5-12-7-9-24-25-12/h12-13H,2-11H2,1H3,(H2,18,19,22,23).
What are the key properties of 6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione?
6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 385.56 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(dithiolan-3-yl)pentanoyl]-7a-propyl-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 44764869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).