8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

C22H25N7O12P2 — CID 146352154

About 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol (PubChem CID 146352154) has the molecular formula C22H25N7O12P2 and a molecular weight of 641.43 g/mol. Its IUPAC name is 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol.

Molecular Properties

• Compound Name: 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
• PubChem CID: 146352154
• Molecular Formula: C22H25N7O12P2
• Molecular Weight: 641.43 g/mol
• Exact Mass: 641.10
• IUPAC Name: 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
• SMILES: Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(COP(=O)(O)OC2C1O)OC(n1cnc2ccccc21)C3O
• InChI: InChI=1S/C22H25N7O12P2/c23-19-14-20(25-7-24-19)29(9-27-14)22-16(31)18-13(39-22)6-37-42(32,33)40-17-12(5-36-43(34,35)41-18)38-21(15(17)30)28-8-26-10-3-1-2-4-11(10)28/h1-4,7-9,12-13,15-18,21-22,30-31H,5-6H2,(H,32,33)(H,34,35)(H2,23,24,25)
• InChIKey: XCKWYBKXVLURHV-UHFFFAOYSA-N
• XLogP: -0.01
• TPSA: 257.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.43
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The IUPAC name of 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol (CID 146352154) is 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol.

What is the SMILES notation for 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The canonical SMILES for 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol is Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(COP(=O)(O)OC2C1O)OC(n1cnc2ccccc21)C3O.

What is the InChIKey of 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The InChIKey is XCKWYBKXVLURHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O12P2/c23-19-14-20(25-7-24-19)29(9-27-14)22-16(31)18-13(39-22)6-37-42(32,33)40-17-12(5-36-43(34,35)41-18)38-21(15(17)30)28-8-26-10-3-1-2-4-11(10)28/h1-4,7-9,12-13,15-18,21-22,30-31H,5-6H2,(H,32,33)(H,34,35)(H2,23,24,25).

What are the key properties of 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol has a molecular weight of 641.43 g/mol, XLogP of -0.01, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol is sourced from PubChem (CID 146352154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).