[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H15ClN3O13P3 — CID 145393440

About [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 145393440) has the molecular formula C11H15ClN3O13P3 and a molecular weight of 525.62 g/mol. Its IUPAC name is [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 145393440
• Molecular Formula: C11H15ClN3O13P3
• Molecular Weight: 525.62 g/mol
• Exact Mass: 524.95
• IUPAC Name: [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CC1(Cl)C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C11H15ClN3O13P3/c1-2-11(12)8(16)6(26-9(11)15-4-3-7(13)14-10(15)17)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,3-4,6,8-9,16H,5H2,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/t6-,8?,9-,11?/m1/s1
• InChIKey: XHEBNBRSDDDJBZ-JPRQMENOSA-N
• XLogP: -0.96
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 145393440) is [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1(Cl)C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O.

What is the InChIKey of [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is XHEBNBRSDDDJBZ-JPRQMENOSA-N. The full InChI is InChI=1S/C11H15ClN3O13P3/c1-2-11(12)8(16)6(26-9(11)15-4-3-7(13)14-10(15)17)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,3-4,6,8-9,16H,5H2,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/t6-,8?,9-,11?/m1/s1.

What are the key properties of [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 525.62 g/mol, XLogP of -0.96, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 145393440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).