6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine

C21H22N8O3S3 — CID 67115636

IUPAC6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
SMILESNc1ncnc2c1nc(Sc1cc3sccc3cc1-c1ccco1)n2CCNCCNS(N)(=O)=O
InChIInChI=1S/C21H22N8O3S3/c22-19-18-20(26-12-25-19)29(7-6-24-4-5-27-35(23,30)31)21(28-18)34-17-11-16-13(3-9-33-16)10-14(17)15-2-1-8-32-15/h1-3,8-12,24,27H,4-7H2,(H2,22,25,26)(H2,23,30,31)
InChIKeyAIKOYMPBVFONRZ-UHFFFAOYSA-N
MW530.66 g/mol
LogP2.42
Rot. Bonds10

About 6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine

6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine (PubChem CID 67115636) has the molecular formula C21H22N8O3S3 and a molecular weight of 530.66 g/mol. Its IUPAC name is 6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine.

Molecular Properties

Compound Name6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
PubChem CID67115636
Molecular FormulaC21H22N8O3S3
Molecular Weight530.66 g/mol
Exact Mass530.10
IUPAC Name6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
SMILESNc1ncnc2c1nc(Sc1cc3sccc3cc1-c1ccco1)n2CCNCCNS(N)(=O)=O
InChIInChI=1S/C21H22N8O3S3/c22-19-18-20(26-12-25-19)29(7-6-24-4-5-27-35(23,30)31)21(28-18)34-17-11-16-13(3-9-33-16)10-14(17)15-2-1-8-32-15/h1-3,8-12,24,27H,4-7H2,(H2,22,25,26)(H2,23,30,31)
InChIKeyAIKOYMPBVFONRZ-UHFFFAOYSA-N
XLogP2.42
TPSA166.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 52.42
H-Bond Donors ≤ 54
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 6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
The IUPAC name of 6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine (CID 67115636) is 6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine.
What is the SMILES notation for 6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
The canonical SMILES for 6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine is Nc1ncnc2c1nc(Sc1cc3sccc3cc1-c1ccco1)n2CCNCCNS(N)(=O)=O.
What is the InChIKey of 6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
The InChIKey is AIKOYMPBVFONRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3S3/c22-19-18-20(26-12-25-19)29(7-6-24-4-5-27-35(23,30)31)21(28-18)34-17-11-16-13(3-9-33-16)10-14(17)15-2-1-8-32-15/h1-3,8-12,24,27H,4-7H2,(H2,22,25,26)(H2,23,30,31).
What are the key properties of 6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?
6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine has a molecular weight of 530.66 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[[5-(furan-2-yl)-1-benzothiophen-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine is sourced from PubChem (CID 67115636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).