[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate

C18H23Cl2N4O9P — CID 167176075

About [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate (PubChem CID 167176075) has the molecular formula C18H23Cl2N4O9P and a molecular weight of 541.28 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate
• PubChem CID: 167176075
• Molecular Formula: C18H23Cl2N4O9P
• Molecular Weight: 541.28 g/mol
• Exact Mass: 540.06
• IUPAC Name: [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate
• SMILES: CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H23Cl2N4O9P/c1-5-28-34(27,29-6-2)30-8-12-13(31-9(3)25)14(32-10(4)26)17(33-12)24-16-11(7-21-24)15(19)22-18(20)23-16/h7,12-14,17H,5-6,8H2,1-4H3/t12-,13-,14-,17-/m1/s1
• InChIKey: OYLIQTGIYRWYIU-VMUDFCTBSA-N
• XLogP: 3.09
• TPSA: 150.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.28
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate (CID 167176075) is [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate is CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate?

The InChIKey is OYLIQTGIYRWYIU-VMUDFCTBSA-N. The full InChI is InChI=1S/C18H23Cl2N4O9P/c1-5-28-34(27,29-6-2)30-8-12-13(31-9(3)25)14(32-10(4)26)17(33-12)24-16-11(7-21-24)15(19)22-18(20)23-16/h7,12-14,17H,5-6,8H2,1-4H3/t12-,13-,14-,17-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate?

[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate has a molecular weight of 541.28 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 167176075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).