diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate

C9H22N5O9P2S+ — CID 159955405

About diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate

diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate (PubChem CID 159955405) has the molecular formula C9H22N5O9P2S+ and a molecular weight of 438.32 g/mol. Its IUPAC name is diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate
• PubChem CID: 159955405
• Molecular Formula: C9H22N5O9P2S+
• Molecular Weight: 438.32 g/mol
• Exact Mass: 438.06
• IUPAC Name: diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate
• SMILES: COP(=O)(OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1)OP(=O)([O-])O.[NH4+].[NH4+]
• InChI: InChI=1S/C9H15N3O9P2S.2H3N/c1-18-23(17,21-22(14,15)16)19-4-8-20-7(5-24-8)12-3-2-6(10)11-9(12)13;;/h2-3,7-8H,4-5H2,1H3,(H2,10,11,13)(H2,14,15,16);2*1H3/p+1/t7-,8+,23?;;/m0../s1
• InChIKey: RXGGQUIXBPOSJJ-IETDNQHISA-O
• XLogP: 0.41
• TPSA: 248.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.32
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate?

The IUPAC name of diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate (CID 159955405) is diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate?

The canonical SMILES for diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate is COP(=O)(OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1)OP(=O)([O-])O.[NH4+].[NH4+].

What is the InChIKey of diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate?

The InChIKey is RXGGQUIXBPOSJJ-IETDNQHISA-O. The full InChI is InChI=1S/C9H15N3O9P2S.2H3N/c1-18-23(17,21-22(14,15)16)19-4-8-20-7(5-24-8)12-3-2-6(10)11-9(12)13;;/h2-3,7-8H,4-5H2,1H3,(H2,10,11,13)(H2,14,15,16);2*1H3/p+1/t7-,8+,23?;;/m0../s1.

What are the key properties of diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate?

diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate has a molecular weight of 438.32 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 159955405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).