[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C8H15N3O13P3S+ — CID 172745560

About [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 172745560) has the molecular formula C8H15N3O13P3S+ and a molecular weight of 486.21 g/mol. Its IUPAC name is [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 172745560
• Molecular Formula: C8H15N3O13P3S+
• Molecular Weight: 486.21 g/mol
• Exact Mass: 485.95
• IUPAC Name: [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ccn([C@H]2C[S+](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C8H14N3O13P3S/c9-5-1-2-11(8(12)10-5)6-4-28(20)7(22-6)3-21-26(16,17)24-27(18,19)23-25(13,14)15/h1-2,6-7,20H,3-4H2,(H5-,9,10,12,13,14,15,16,17,18,19)/p+1/t6-,7+,28?/m1/s1
• InChIKey: JRCNIDQIPVTKEV-PDOAOVNKSA-O
• XLogP: -0.88
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.21
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 172745560) is [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccn([C@H]2C[S+](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.

What is the InChIKey of [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is JRCNIDQIPVTKEV-PDOAOVNKSA-O. The full InChI is InChI=1S/C8H14N3O13P3S/c9-5-1-2-11(8(12)10-5)6-4-28(20)7(22-6)3-21-26(16,17)24-27(18,19)23-25(13,14)15/h1-2,6-7,20H,3-4H2,(H5-,9,10,12,13,14,15,16,17,18,19)/p+1/t6-,7+,28?/m1/s1.

What are the key properties of [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 486.21 g/mol, XLogP of -0.88, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 172745560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).