azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid

C22H28N5O8P — CID 22210543

About azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid

azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid (PubChem CID 22210543) has the molecular formula C22H28N5O8P and a molecular weight of 521.47 g/mol. Its IUPAC name is azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid.

Molecular Properties

• Compound Name: azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid
• PubChem CID: 22210543
• Molecular Formula: C22H28N5O8P
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.17
• IUPAC Name: azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid
• SMILES: COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1.N
• InChI: InChI=1S/C22H25N4O8P.H3N/c1-13-11-26(22(29)24-20(13)27)19-8-7-15(34-19)12-33-35(30,31)25-18(21(28)32-2)9-14-10-23-17-6-4-3-5-16(14)17;/h3-8,10-11,15,18-19,23H,9,12H2,1-2H3,(H,24,27,29)(H2,25,30,31);1H3
• InChIKey: JFAHHUIVDNXFKP-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 199.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid?

The IUPAC name of azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid (CID 22210543) is azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid.

What is the SMILES notation for azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid?

The canonical SMILES for azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid is COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1.N.

What is the InChIKey of azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid?

The InChIKey is JFAHHUIVDNXFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N4O8P.H3N/c1-13-11-26(22(29)24-20(13)27)19-8-7-15(34-19)12-33-35(30,31)25-18(21(28)32-2)9-14-10-23-17-6-4-3-5-16(14)17;/h3-8,10-11,15,18-19,23H,9,12H2,1-2H3,(H,24,27,29)(H2,25,30,31);1H3.

What are the key properties of azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid?

azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid has a molecular weight of 521.47 g/mol, XLogP of 1.43, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azane;N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid is sourced from PubChem (CID 22210543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).