imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium

C20H22N8O6P+ — CID 146001136

About imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium

imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium (PubChem CID 146001136) has the molecular formula C20H22N8O6P+ and a molecular weight of 501.42 g/mol. Its IUPAC name is imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium.

Molecular Properties

• Compound Name: imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium
• PubChem CID: 146001136
• Molecular Formula: C20H22N8O6P+
• Molecular Weight: 501.42 g/mol
• Exact Mass: 501.14
• IUPAC Name: imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium
• SMILES: Cc1cn(C2CC(N=[N+]=N)C(COP(=O)(Nc3ccccn3)Oc3cccnc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H21N8O6P/c1-13-11-28(20(30)24-19(13)29)18-9-15(25-27-21)16(33-18)12-32-35(31,26-17-6-2-3-8-23-17)34-14-5-4-7-22-10-14/h2-8,10-11,15-16,18,21H,9,12H2,1H3,(H-,23,24,26,29,30,31)/p+1
• InChIKey: AARCRTSPNDCQKF-UHFFFAOYSA-O
• XLogP: 2.16
• TPSA: 187.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium?

The IUPAC name of imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium (CID 146001136) is imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium.

What is the SMILES notation for imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium?

The canonical SMILES for imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium is Cc1cn(C2CC(N=[N+]=N)C(COP(=O)(Nc3ccccn3)Oc3cccnc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium?

The InChIKey is AARCRTSPNDCQKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N8O6P/c1-13-11-28(20(30)24-19(13)29)18-9-15(25-27-21)16(33-18)12-32-35(31,26-17-6-2-3-8-23-17)34-14-5-4-7-22-10-14/h2-8,10-11,15-16,18,21H,9,12H2,1H3,(H-,23,24,26,29,30,31)/p+1.

What are the key properties of imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium?

imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium has a molecular weight of 501.42 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for imino-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(pyridin-2-ylamino)-pyridin-3-yloxyphosphoryl]oxymethyl]oxolan-3-yl]iminoazanium is sourced from PubChem (CID 146001136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).