9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine

C18H21N5O6P+ — CID 164882292

About 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine

9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine (PubChem CID 164882292) has the molecular formula C18H21N5O6P+ and a molecular weight of 434.37 g/mol. Its IUPAC name is 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine.

Molecular Properties

• Compound Name: 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine
• PubChem CID: 164882292
• Molecular Formula: C18H21N5O6P+
• Molecular Weight: 434.37 g/mol
• Exact Mass: 434.12
• IUPAC Name: 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine
• SMILES: COc1nc(N)nc2c1ncn2C1CCC(CO[P+]2(O)OCc3ccccc3O2)O1
• InChI: InChI=1S/C18H21N5O6P/c1-25-17-15-16(21-18(19)22-17)23(10-20-15)14-7-6-12(28-14)9-27-30(24)26-8-11-4-2-3-5-13(11)29-30/h2-5,10,12,14,24H,6-9H2,1H3,(H2,19,21,22)/q+1
• InChIKey: HFJNPETUKIMCIK-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 136.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.37
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine?

The IUPAC name of 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine (CID 164882292) is 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine.

What is the SMILES notation for 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine?

The canonical SMILES for 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine is COc1nc(N)nc2c1ncn2C1CCC(CO[P+]2(O)OCc3ccccc3O2)O1.

What is the InChIKey of 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine?

The InChIKey is HFJNPETUKIMCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O6P/c1-25-17-15-16(21-18(19)22-17)23(10-20-15)14-7-6-12(28-14)9-27-30(24)26-8-11-4-2-3-5-13(11)29-30/h2-5,10,12,14,24H,6-9H2,1H3,(H2,19,21,22)/q+1.

What are the key properties of 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine?

9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine has a molecular weight of 434.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-6-methoxypurin-2-amine is sourced from PubChem (CID 164882292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).