6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine

C19H20N7O4S2- — CID 123937591

About 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine

6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine (PubChem CID 123937591) has the molecular formula C19H20N7O4S2- and a molecular weight of 474.55 g/mol. Its IUPAC name is 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine.

Molecular Properties

• Compound Name: 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine
• PubChem CID: 123937591
• Molecular Formula: C19H20N7O4S2-
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.10
• IUPAC Name: 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine
• SMILES: C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNCCNS(=O)[O-])OCCO2
• InChI: InChI=1S/C19H21N7O4S2/c1-2-12-9-13-14(30-8-7-29-13)10-15(12)31-19-25-16-17(20)22-11-23-18(16)26(19)6-5-21-3-4-24-32(27)28/h1,9-11,21,24H,3-8H2,(H,27,28)(H2,20,22,23)/p-1
• InChIKey: KEJBCXBMHYLPCV-UHFFFAOYSA-M
• XLogP: 0.29
• TPSA: 152.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine?

The IUPAC name of 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine (CID 123937591) is 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine.

What is the SMILES notation for 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine?

The canonical SMILES for 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNCCNS(=O)[O-])OCCO2.

What is the InChIKey of 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine?

The InChIKey is KEJBCXBMHYLPCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N7O4S2/c1-2-12-9-13-14(30-8-7-29-13)10-15(12)31-19-25-16-17(20)22-11-23-18(16)26(19)6-5-21-3-4-24-32(27)28/h1,9-11,21,24H,3-8H2,(H,27,28)(H2,20,22,23)/p-1.

What are the key properties of 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine?

6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine has a molecular weight of 474.55 g/mol, XLogP of 0.29, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-8-[(7-ethynyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-[2-(sulfinatoamino)ethylamino]ethyl]purine is sourced from PubChem (CID 123937591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).