3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide

C23H24N6O4S — CID 70855443

IUPAC3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCC(=O)NC(C)C)OCO3)o1
InChIInChI=1S/C23H24N6O4S/c1-12(2)27-19(30)6-7-29-22-20(21(24)25-10-26-22)28-23(29)34-18-9-17-16(31-11-32-17)8-14(18)15-5-4-13(3)33-15/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,27,30)(H2,24,25,26)
InChIKeyVVTLSUXULAUCNY-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.77
Rot. Bonds7

About 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide

3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide (PubChem CID 70855443) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide
PubChem CID70855443
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCC(=O)NC(C)C)OCO3)o1
InChIInChI=1S/C23H24N6O4S/c1-12(2)27-19(30)6-7-29-22-20(21(24)25-10-26-22)28-23(29)34-18-9-17-16(31-11-32-17)8-14(18)15-5-4-13(3)33-15/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,27,30)(H2,24,25,26)
InChIKeyVVTLSUXULAUCNY-UHFFFAOYSA-N
XLogP3.77
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide (CID 70855443) is 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCC(=O)NC(C)C)OCO3)o1.
What is the InChIKey of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide?
The InChIKey is VVTLSUXULAUCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-12(2)27-19(30)6-7-29-22-20(21(24)25-10-26-22)28-23(29)34-18-9-17-16(31-11-32-17)8-14(18)15-5-4-13(3)33-15/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,27,30)(H2,24,25,26).
What are the key properties of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide?
3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide has a molecular weight of 480.55 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 70855443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).