2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C22H25N7O11P2S2 — CID 146352087

About 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 146352087) has the molecular formula C22H25N7O11P2S2 and a molecular weight of 689.56 g/mol. Its IUPAC name is 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 146352087
• Molecular Formula: C22H25N7O11P2S2
• Molecular Weight: 689.56 g/mol
• Exact Mass: 689.05
• IUPAC Name: 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C2OC3COP(O)(=S)OC4C(COP(=O)(S)OC3C2O)OC(n2cnc3ccccc32)C4O)c(=O)[nH]1
• InChI: InChI=1S/C22H25N7O11P2S2/c23-22-26-18-13(19(32)27-22)25-8-29(18)21-15(31)17-12(38-21)6-36-41(33,43)39-16-11(5-35-42(34,44)40-17)37-20(14(16)30)28-7-24-9-3-1-2-4-10(9)28/h1-4,7-8,11-12,14-17,20-21,30-31H,5-6H2,(H,33,43)(H,34,44)(H3,23,26,27,32)
• InChIKey: SDSJKWVJWHILLD-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 240.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.56
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 146352087) is 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3COP(O)(=S)OC4C(COP(=O)(S)OC3C2O)OC(n2cnc3ccccc32)C4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is SDSJKWVJWHILLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O11P2S2/c23-22-26-18-13(19(32)27-22)25-8-29(18)21-15(31)17-12(38-21)6-36-41(33,43)39-16-11(5-35-42(34,44)40-17)37-20(14(16)30)28-7-24-9-3-1-2-4-10(9)28/h1-4,7-8,11-12,14-17,20-21,30-31H,5-6H2,(H,33,43)(H,34,44)(H3,23,26,27,32).

What are the key properties of 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 689.56 g/mol, XLogP of 0.34, 2 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[17-(benzimidazol-1-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 146352087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).