8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C23H26N6O3S — CID 51347490

IUPAC8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCNC(C)C)OCO3)o1
InChIInChI=1S/C23H26N6O3S/c1-13(2)25-7-4-8-29-22-20(21(24)26-11-27-22)28-23(29)33-19-10-18-17(30-12-31-18)9-15(19)16-6-5-14(3)32-16/h5-6,9-11,13,25H,4,7-8,12H2,1-3H3,(H2,24,26,27)
InChIKeyOPHYMMQGPJTPIE-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.24
Rot. Bonds8

About 8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 51347490) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID51347490
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCNC(C)C)OCO3)o1
InChIInChI=1S/C23H26N6O3S/c1-13(2)25-7-4-8-29-22-20(21(24)26-11-27-22)28-23(29)33-19-10-18-17(30-12-31-18)9-15(19)16-6-5-14(3)32-16/h5-6,9-11,13,25H,4,7-8,12H2,1-3H3,(H2,24,26,27)
InChIKeyOPHYMMQGPJTPIE-UHFFFAOYSA-N
XLogP4.24
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 51347490) is 8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCNC(C)C)OCO3)o1.
What is the InChIKey of 8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is OPHYMMQGPJTPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-13(2)25-7-4-8-29-22-20(21(24)26-11-27-22)28-23(29)33-19-10-18-17(30-12-31-18)9-15(19)16-6-5-14(3)32-16/h5-6,9-11,13,25H,4,7-8,12H2,1-3H3,(H2,24,26,27).
What are the key properties of 8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 466.57 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 51347490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).