2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium

C26H48N6O7P+ — CID 172873579

About 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium

2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium (PubChem CID 172873579) has the molecular formula C26H48N6O7P+ and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium.

Molecular Properties

• Compound Name: 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium
• PubChem CID: 172873579
• Molecular Formula: C26H48N6O7P+
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.33
• IUPAC Name: 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.Nc1nc2c(ncn2C2OC3COP(=O)(O)OC3C2O)c(=O)[nH]1
• InChI: InChI=1S/C16H36N.C10H12N5O7P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h5-16H2,1-4H3;2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/q+1
• InChIKey: XIBHGXYDWVRXED-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 174.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium?

The IUPAC name of 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium (CID 172873579) is 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium.

What is the SMILES notation for 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium?

The canonical SMILES for 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Nc1nc2c(ncn2C2OC3COP(=O)(O)OC3C2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium?

The InChIKey is XIBHGXYDWVRXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C10H12N5O7P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h5-16H2,1-4H3;2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/q+1;.

What are the key properties of 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium?

2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium has a molecular weight of 587.68 g/mol, XLogP of 3.48, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium is sourced from PubChem (CID 172873579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).