2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid

C21H27ClN6O9 — CID 175980394

About 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid

2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid (PubChem CID 175980394) has the molecular formula C21H27ClN6O9 and a molecular weight of 542.93 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid
• PubChem CID: 175980394
• Molecular Formula: C21H27ClN6O9
• Molecular Weight: 542.93 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid
• SMILES: CC(=O)OC[C@@H]1O[C@@H](n2ncc3c(NNC(=O)OC(C)(C)C)nc(Cl)nc32)[C@H](CC(=O)O)[C@H]1CC(=O)O
• InChI: InChI=1S/C21H27ClN6O9/c1-9(29)35-8-13-10(5-14(30)31)11(6-15(32)33)18(36-13)28-17-12(7-23-28)16(24-19(22)25-17)26-27-20(34)37-21(2,3)4/h7,10-11,13,18H,5-6,8H2,1-4H3,(H,27,34)(H,30,31)(H,32,33)(H,24,25,26)/t10-,11-,13+,18-/m1/s1
• InChIKey: PVPHVNAQRGWETL-ICVPUUMASA-N
• XLogP: 1.97
• TPSA: 204.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.93
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid?

The IUPAC name of 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid (CID 175980394) is 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid?

The canonical SMILES for 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid is CC(=O)OC[C@@H]1O[C@@H](n2ncc3c(NNC(=O)OC(C)(C)C)nc(Cl)nc32)[C@H](CC(=O)O)[C@H]1CC(=O)O.

What is the InChIKey of 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid?

The InChIKey is PVPHVNAQRGWETL-ICVPUUMASA-N. The full InChI is InChI=1S/C21H27ClN6O9/c1-9(29)35-8-13-10(5-14(30)31)11(6-15(32)33)18(36-13)28-17-12(7-23-28)16(24-19(22)25-17)26-27-20(34)37-21(2,3)4/h7,10-11,13,18H,5-6,8H2,1-4H3,(H,27,34)(H,30,31)(H,32,33)(H,24,25,26)/t10-,11-,13+,18-/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid?

2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid has a molecular weight of 542.93 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5R)-2-(acetyloxymethyl)-4-(carboxymethyl)-5-[6-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-3-yl]acetic acid is sourced from PubChem (CID 175980394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).