[8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C17H30N3O12P2- — CID 59226660

About [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 59226660) has the molecular formula C17H30N3O12P2- and a molecular weight of 530.38 g/mol. Its IUPAC name is [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 59226660
• Molecular Formula: C17H30N3O12P2-
• Molecular Weight: 530.38 g/mol
• Exact Mass: 530.13
• IUPAC Name: [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: [NH3+]CCCCCCCCOP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O
• InChI: InChI=1S/C17H31N3O12P2/c18-8-5-3-1-2-4-6-10-29-33(25,26)32-34(27,28)30-11-12-14(22)15(23)16(31-12)20-9-7-13(21)19-17(20)24/h7,9,12,14-16,22-23H,1-6,8,10-11,18H2,(H,25,26)(H,27,28)(H,19,21,24)/p-1
• InChIKey: GITVFCBBDYKKDW-UHFFFAOYSA-M
• XLogP: -2.28
• TPSA: 240.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.38
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 59226660) is [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is [NH3+]CCCCCCCCOP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O.

What is the InChIKey of [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is GITVFCBBDYKKDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H31N3O12P2/c18-8-5-3-1-2-4-6-10-29-33(25,26)32-34(27,28)30-11-12-14(22)15(23)16(31-12)20-9-7-13(21)19-17(20)24/h7,9,12,14-16,22-23H,1-6,8,10-11,18H2,(H,25,26)(H,27,28)(H,19,21,24)/p-1.

What are the key properties of [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

[8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 530.38 g/mol, XLogP of -2.28, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [8-azaniumyloctoxy(oxido)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 59226660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).