[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate

C31H43ClN6O11 — CID 170719359

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 170719359) has the molecular formula C31H43ClN6O11 and a molecular weight of 711.17 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 170719359
• Molecular Formula: C31H43ClN6O11
• Molecular Weight: 711.17 g/mol
• Exact Mass: 710.27
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
• SMILES: C#CCOCCOCCOCCOCCN1CCN(c2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)CC1
• InChI: InChI=1S/C31H43ClN6O11/c1-5-11-42-13-15-44-17-18-45-16-14-43-12-10-36-6-8-37(9-7-36)28-24-19-33-38(29(24)35-31(32)34-28)30-27(48-23(4)41)26(47-22(3)40)25(49-30)20-46-21(2)39/h1,19,25-27,30H,6-18,20H2,2-4H3/t25-,26-,27-,30-/m1/s1
• InChIKey: ABDYPAUGTWFJIH-NSBPXKJOSA-N
• XLogP: 0.63
• TPSA: 175.13 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.17
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 170719359) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate is C#CCOCCOCCOCCOCCN1CCN(c2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)CC1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The InChIKey is ABDYPAUGTWFJIH-NSBPXKJOSA-N. The full InChI is InChI=1S/C31H43ClN6O11/c1-5-11-42-13-15-44-17-18-45-16-14-43-12-10-36-6-8-37(9-7-36)28-24-19-33-38(29(24)35-31(32)34-28)30-27(48-23(4)41)26(47-22(3)40)25(49-30)20-46-21(2)39/h1,19,25-27,30H,6-18,20H2,2-4H3/t25-,26-,27-,30-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 711.17 g/mol, XLogP of 0.63, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 170719359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).