6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine

C21H25N9O3S2 — CID 122668014

About 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine

6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine (PubChem CID 122668014) has the molecular formula C21H25N9O3S2 and a molecular weight of 515.63 g/mol. Its IUPAC name is 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine.

Molecular Properties

• Compound Name: 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
• PubChem CID: 122668014
• Molecular Formula: C21H25N9O3S2
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.15
• IUPAC Name: 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine
• SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1-c1ccco1)CCN3)n2CCNCCNS(N)(=O)=O
• InChI: InChI=1S/C21H25N9O3S2/c22-19-18-20(27-12-26-19)30(8-7-24-5-6-28-35(23,31)32)21(29-18)34-17-11-15-13(3-4-25-15)10-14(17)16-2-1-9-33-16/h1-2,9-12,24-25,28H,3-8H2,(H2,22,26,27)(H2,23,31,32)
• InChIKey: MPBHAKHMNVGOCO-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 179.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?

The IUPAC name of 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine (CID 122668014) is 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine.

What is the SMILES notation for 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?

The canonical SMILES for 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine is Nc1ncnc2c1nc(Sc1cc3c(cc1-c1ccco1)CCN3)n2CCNCCNS(N)(=O)=O.

What is the InChIKey of 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?

The InChIKey is MPBHAKHMNVGOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O3S2/c22-19-18-20(27-12-26-19)30(8-7-24-5-6-28-35(23,31)32)21(29-18)34-17-11-15-13(3-4-25-15)10-14(17)16-2-1-9-33-16/h1-2,9-12,24-25,28H,3-8H2,(H2,22,26,27)(H2,23,31,32).

What are the key properties of 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine?

6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine has a molecular weight of 515.63 g/mol, XLogP of 1.17, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-8-[[5-(furan-2-yl)-2,3-dihydro-1H-indol-6-yl]sulfanyl]-9-[2-[2-(sulfamoylamino)ethylamino]ethyl]purine is sourced from PubChem (CID 122668014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).