6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine

C21H24N8O5S2 — CID 67115469

IUPAC6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCCNS(N)(=O)=O)OCO3)o1
InChIInChI=1S/C21H24N8O5S2/c1-12-2-3-14(34-12)13-8-15-16(33-11-32-15)9-17(13)35-21-28-18-19(22)25-10-26-20(18)29(21)7-6-24-4-5-27-36(23,30)31/h2-3,8-10,24,27H,4-7,11H2,1H3,(H2,22,25,26)(H2,23,30,31)
InChIKeyLYNZXCNJPUCCLG-UHFFFAOYSA-N
MW532.61 g/mol
LogP1.24
Rot. Bonds10

About 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine

6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine (PubChem CID 67115469) has the molecular formula C21H24N8O5S2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine.

Molecular Properties

Compound Name6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
PubChem CID67115469
Molecular FormulaC21H24N8O5S2
Molecular Weight532.61 g/mol
Exact Mass532.13
IUPAC Name6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCCNS(N)(=O)=O)OCO3)o1
InChIInChI=1S/C21H24N8O5S2/c1-12-2-3-14(34-12)13-8-15-16(33-11-32-15)9-17(13)35-21-28-18-19(22)25-10-26-20(18)29(21)7-6-24-4-5-27-36(23,30)31/h2-3,8-10,24,27H,4-7,11H2,1H3,(H2,22,25,26)(H2,23,30,31)
InChIKeyLYNZXCNJPUCCLG-UHFFFAOYSA-N
XLogP1.24
TPSA185.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
The IUPAC name of 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine (CID 67115469) is 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine.
What is the SMILES notation for 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
The canonical SMILES for 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCNCCNS(N)(=O)=O)OCO3)o1.
What is the InChIKey of 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
The InChIKey is LYNZXCNJPUCCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O5S2/c1-12-2-3-14(34-12)13-8-15-16(33-11-32-15)9-17(13)35-21-28-18-19(22)25-10-26-20(18)29(21)7-6-24-4-5-27-36(23,30)31/h2-3,8-10,24,27H,4-7,11H2,1H3,(H2,22,25,26)(H2,23,30,31).
What are the key properties of 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine has a molecular weight of 532.61 g/mol, XLogP of 1.24, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine is sourced from PubChem (CID 67115469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).