N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide

C20H19N7O5S2 — CID 90073148

IUPACN-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ncco1)OCO3)n2CCNS(=O)(=O)C1CC1
InChIInChI=1S/C20H19N7O5S2/c21-17-16-18(24-9-23-17)27(5-3-25-34(28,29)11-1-2-11)20(26-16)33-15-8-14-13(31-10-32-14)7-12(15)19-22-4-6-30-19/h4,6-9,11,25H,1-3,5,10H2,(H2,21,23,24)
InChIKeyNTWMPXXRWSYKGQ-UHFFFAOYSA-N
MW501.55 g/mol
LogP2.03
Rot. Bonds8

About N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide

N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide (PubChem CID 90073148) has the molecular formula C20H19N7O5S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide
PubChem CID90073148
Molecular FormulaC20H19N7O5S2
Molecular Weight501.55 g/mol
Exact Mass501.09
IUPAC NameN-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ncco1)OCO3)n2CCNS(=O)(=O)C1CC1
InChIInChI=1S/C20H19N7O5S2/c21-17-16-18(24-9-23-17)27(5-3-25-34(28,29)11-1-2-11)20(26-16)33-15-8-14-13(31-10-32-14)7-12(15)19-22-4-6-30-19/h4,6-9,11,25H,1-3,5,10H2,(H2,21,23,24)
InChIKeyNTWMPXXRWSYKGQ-UHFFFAOYSA-N
XLogP2.03
TPSA160.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide?
The IUPAC name of N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide (CID 90073148) is N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide is Nc1ncnc2c1nc(Sc1cc3c(cc1-c1ncco1)OCO3)n2CCNS(=O)(=O)C1CC1.
What is the InChIKey of N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide?
The InChIKey is NTWMPXXRWSYKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O5S2/c21-17-16-18(24-9-23-17)27(5-3-25-34(28,29)11-1-2-11)20(26-16)33-15-8-14-13(31-10-32-14)7-12(15)19-22-4-6-30-19/h4,6-9,11,25H,1-3,5,10H2,(H2,21,23,24).
What are the key properties of N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide?
N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide has a molecular weight of 501.55 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]cyclopropanesulfonamide is sourced from PubChem (CID 90073148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).