[1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

C20H25ClN5O10P — CID 175136721

About [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

[1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 175136721) has the molecular formula C20H25ClN5O10P and a molecular weight of 561.87 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 175136721
• Molecular Formula: C20H25ClN5O10P
• Molecular Weight: 561.87 g/mol
• Exact Mass: 561.10
• IUPAC Name: [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(C(=O)OCC)P(=O)(O)O)O[C@@H](n2cnc3c(C4CNCCO4)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C20H25ClN5O10P/c1-3-20(29)11(8-35-18(37(30,31)32)17(28)33-4-2)36-16(14(20)27)26-9-23-13-12(10-7-22-5-6-34-10)24-19(21)25-15(13)26/h1,9-11,14,16,18,22,27,29H,4-8H2,2H3,(H2,30,31,32)/t10?,11-,14+,16-,18?,20-/m1/s1
• InChIKey: UORKZCGWWORUQO-SMLURGESSA-N
• XLogP: -1.15
• TPSA: 207.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.87
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 175136721) is [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is C#C[C@@]1(O)[C@@H](COC(C(=O)OCC)P(=O)(O)O)O[C@@H](n2cnc3c(C4CNCCO4)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The InChIKey is UORKZCGWWORUQO-SMLURGESSA-N. The full InChI is InChI=1S/C20H25ClN5O10P/c1-3-20(29)11(8-35-18(37(30,31)32)17(28)33-4-2)36-16(14(20)27)26-9-23-13-12(10-7-22-5-6-34-10)24-19(21)25-15(13)26/h1,9-11,14,16,18,22,27,29H,4-8H2,2H3,(H2,30,31,32)/t10?,11-,14+,16-,18?,20-/m1/s1.

What are the key properties of [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

[1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 561.87 g/mol, XLogP of -1.15, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-2-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 175136721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).