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

C23H23N7O4S — CID 51348677

IUPAC1-[3-[6-amino-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ncco1)OCCO3)n2CCCN1CCC(=O)C1
InChIInChI=1S/C23H23N7O4S/c24-20-19-21(27-13-26-20)30(5-1-4-29-6-2-14(31)12-29)23(28-19)35-18-11-17-16(32-8-9-33-17)10-15(18)22-25-3-7-34-22/h3,7,10-11,13H,1-2,4-6,8-9,12H2,(H2,24,26,27)
InChIKeyDDTFDGWFAKSYCR-UHFFFAOYSA-N
MW493.55 g/mol
LogP2.65
Rot. Bonds7

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

1-[3-[6-amino-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one (PubChem CID 51348677) has the molecular formula C23H23N7O4S and a molecular weight of 493.55 g/mol. Its IUPAC name is 1-[3-[6-amino-8-[[7-(1,3-oxazol-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-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one
PubChem CID51348677
Molecular FormulaC23H23N7O4S
Molecular Weight493.55 g/mol
Exact Mass493.15
IUPAC Name1-[3-[6-amino-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ncco1)OCCO3)n2CCCN1CCC(=O)C1
InChIInChI=1S/C23H23N7O4S/c24-20-19-21(27-13-26-20)30(5-1-4-29-6-2-14(31)12-29)23(28-19)35-18-11-17-16(32-8-9-33-17)10-15(18)22-25-3-7-34-22/h3,7,10-11,13H,1-2,4-6,8-9,12H2,(H2,24,26,27)
InChIKeyDDTFDGWFAKSYCR-UHFFFAOYSA-N
XLogP2.65
TPSA134.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[6-amino-8-[[7-(1,3-oxazol-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-(1,3-oxazol-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-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one (CID 51348677) is 1-[3-[6-amino-8-[[7-(1,3-oxazol-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-(1,3-oxazol-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-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one is Nc1ncnc2c1nc(Sc1cc3c(cc1-c1ncco1)OCCO3)n2CCCN1CCC(=O)C1.
What is the InChIKey of 1-[3-[6-amino-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one?
The InChIKey is DDTFDGWFAKSYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O4S/c24-20-19-21(27-13-26-20)30(5-1-4-29-6-2-14(31)12-29)23(28-19)35-18-11-17-16(32-8-9-33-17)10-15(18)22-25-3-7-34-22/h3,7,10-11,13H,1-2,4-6,8-9,12H2,(H2,24,26,27).
What are the key properties of 1-[3-[6-amino-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one?
1-[3-[6-amino-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one has a molecular weight of 493.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-amino-8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]propyl]pyrrolidin-3-one is sourced from PubChem (CID 51348677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).