7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol

C22H27N10O9P — CID 138746854

About 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol

7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol (PubChem CID 138746854) has the molecular formula C22H27N10O9P and a molecular weight of 606.49 g/mol. Its IUPAC name is 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol.

Molecular Properties

• Compound Name: 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol
• PubChem CID: 138746854
• Molecular Formula: C22H27N10O9P
• Molecular Weight: 606.49 g/mol
• Exact Mass: 606.17
• IUPAC Name: 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol
• SMILES: CNc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(CCOC2C1O)OC(n1cnc2c(N)ncnc21)C3O
• InChI: InChI=1S/C22H27N10O9P/c1-24-18-12-20(28-6-26-18)32(8-30-12)21-13(33)15-10(40-21)4-38-42(35,36)41-16-9(2-3-37-15)39-22(14(16)34)31-7-29-11-17(23)25-5-27-19(11)31/h5-10,13-16,21-22,33-34H,2-4H2,1H3,(H,35,36)(H2,23,25,27)(H,24,26,28)
• InChIKey: IQGFWLNVQCIIMV-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 249.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.49
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol?

The IUPAC name of 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol (CID 138746854) is 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol.

What is the SMILES notation for 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol?

The canonical SMILES for 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol is CNc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(CCOC2C1O)OC(n1cnc2c(N)ncnc21)C3O.

What is the InChIKey of 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol?

The InChIKey is IQGFWLNVQCIIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N10O9P/c1-24-18-12-20(28-6-26-18)32(8-30-12)21-13(33)15-10(40-21)4-38-42(35,36)41-16-9(2-3-37-15)39-22(14(16)34)31-7-29-11-17(23)25-5-27-19(11)31/h5-10,13-16,21-22,33-34H,2-4H2,1H3,(H,35,36)(H2,23,25,27)(H,24,26,28).

What are the key properties of 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol?

7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol has a molecular weight of 606.49 g/mol, XLogP of -0.90, 3 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-aminopurin-9-yl)-11-hydroxy-16-[6-(methylamino)purin-9-yl]-11-oxo-2,6,10,12,15-pentaoxa-11λ5-phosphatricyclo[12.3.0.05,9]heptadecane-8,17-diol is sourced from PubChem (CID 138746854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).