[[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H19N2O13P3 — CID 165157383

About [[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 165157383) has the molecular formula C13H19N2O13P3 and a molecular weight of 504.22 g/mol. Its IUPAC name is [[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 165157383
• Molecular Formula: C13H19N2O13P3
• Molecular Weight: 504.22 g/mol
• Exact Mass: 504.01
• IUPAC Name: [[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CC1(O)[C@@H](C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=CC(=C)NC1=O
• InChI: InChI=1S/C13H19N2O13P3/c1-4-13(17)9(3)10(26-11(13)15-6-5-8(2)14-12(15)16)7-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,5-6,9-11,17H,2,7H2,3H3,(H,14,16)(H,21,22)(H,23,24)(H2,18,19,20)/t9-,10+,11+,13?/m0/s1
• InChIKey: JHXBYALUAIOZKB-RHAGRYTGSA-N
• XLogP: 0.11
• TPSA: 221.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.22
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 165157383) is [[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1(O)[C@@H](C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1N1C=CC(=C)NC1=O.

What is the InChIKey of [[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is JHXBYALUAIOZKB-RHAGRYTGSA-N. The full InChI is InChI=1S/C13H19N2O13P3/c1-4-13(17)9(3)10(26-11(13)15-6-5-8(2)14-12(15)16)7-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,5-6,9-11,17H,2,7H2,3H3,(H,14,16)(H,21,22)(H,23,24)(H2,18,19,20)/t9-,10+,11+,13?/m0/s1.

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

[[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 504.22 g/mol, XLogP of 0.11, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 165157383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).