1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one

C25H26N6O4S — CID 51348675

IUPAC1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCN2CCC(=O)C2)OCCO3)o1
InChIInChI=1S/C25H26N6O4S/c1-15-3-4-18(35-15)17-11-19-20(34-10-9-33-19)12-21(17)36-25-29-22-23(26)27-14-28-24(22)31(25)7-2-6-30-8-5-16(32)13-30/h3-4,11-12,14H,2,5-10,13H2,1H3,(H2,26,27,28)
InChIKeyLVYHSOIEXZQPQL-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.56
Rot. Bonds7

About 1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one

1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one (PubChem CID 51348675) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one
PubChem CID51348675
Molecular FormulaC25H26N6O4S
Molecular Weight506.59 g/mol
Exact Mass506.17
IUPAC Name1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCN2CCC(=O)C2)OCCO3)o1
InChIInChI=1S/C25H26N6O4S/c1-15-3-4-18(35-15)17-11-19-20(34-10-9-33-19)12-21(17)36-25-29-22-23(26)27-14-28-24(22)31(25)7-2-6-30-8-5-16(32)13-30/h3-4,11-12,14H,2,5-10,13H2,1H3,(H2,26,27,28)
InChIKeyLVYHSOIEXZQPQL-UHFFFAOYSA-N
XLogP3.56
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one?
The IUPAC name of 1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one (CID 51348675) is 1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one.
What is the SMILES notation for 1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one?
The canonical SMILES for 1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCN2CCC(=O)C2)OCCO3)o1.
What is the InChIKey of 1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one?
The InChIKey is LVYHSOIEXZQPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-15-3-4-18(35-15)17-11-19-20(34-10-9-33-19)12-21(17)36-25-29-22-23(26)27-14-28-24(22)31(25)7-2-6-30-8-5-16(32)13-30/h3-4,11-12,14H,2,5-10,13H2,1H3,(H2,26,27,28).
What are the key properties of 1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one?
1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one has a molecular weight of 506.59 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one is sourced from PubChem (CID 51348675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).