N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide

C20H20N6O5S2 — CID 70855611

IUPACN-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H20N6O5S2/c1-33(27,28)24-5-3-6-26-19-17(18(21)22-10-23-19)25-20(26)32-16-9-15-14(30-11-31-15)8-12(16)13-4-2-7-29-13/h2,4,7-10,24H,3,5-6,11H2,1H3,(H2,21,22,23)
InChIKeyVVFUWQCEQUAKNS-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.49
Rot. Bonds8

About N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide

N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide (PubChem CID 70855611) has the molecular formula C20H20N6O5S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
PubChem CID70855611
Molecular FormulaC20H20N6O5S2
Molecular Weight488.55 g/mol
Exact Mass488.09
IUPAC NameN-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H20N6O5S2/c1-33(27,28)24-5-3-6-26-19-17(18(21)22-10-23-19)25-20(26)32-16-9-15-14(30-11-31-15)8-12(16)13-4-2-7-29-13/h2,4,7-10,24H,3,5-6,11H2,1H3,(H2,21,22,23)
InChIKeyVVFUWQCEQUAKNS-UHFFFAOYSA-N
XLogP2.49
TPSA147.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide (CID 70855611) is N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide is CS(=O)(=O)NCCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide?
The InChIKey is VVFUWQCEQUAKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5S2/c1-33(27,28)24-5-3-6-26-19-17(18(21)22-10-23-19)25-20(26)32-16-9-15-14(30-11-31-15)8-12(16)13-4-2-7-29-13/h2,4,7-10,24H,3,5-6,11H2,1H3,(H2,21,22,23).
What are the key properties of N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide?
N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide has a molecular weight of 488.55 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]methanesulfonamide is sourced from PubChem (CID 70855611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).