2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid

C33H22Cl2N4O7 — CID 151533822

About 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid

2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid (PubChem CID 151533822) has the molecular formula C33H22Cl2N4O7 and a molecular weight of 657.47 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid
• PubChem CID: 151533822
• Molecular Formula: C33H22Cl2N4O7
• Molecular Weight: 657.47 g/mol
• Exact Mass: 656.09
• IUPAC Name: 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid
• SMILES: C#C[C@@]1(c2ccccc2C(=O)O)[C@@H](c2ccccc2C(=O)O)[C@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(Cl)nc21
• InChI: InChI=1S/C33H22Cl2N4O7/c1-2-33(22-15-9-8-14-21(22)29(42)43)24(19-12-6-7-13-20(19)28(40)41)23(16-45-30(44)18-10-4-3-5-11-18)46-31(33)39-17-36-25-26(34)37-32(35)38-27(25)39/h1,3-15,17,23-24,31H,16H2,(H,40,41)(H,42,43)/t23-,24-,31+,33+/m0/s1
• InChIKey: PXASWYMEIQAMGN-JMFKGVKBSA-N
• XLogP: 5.64
• TPSA: 153.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.47
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid?

The IUPAC name of 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid (CID 151533822) is 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid.

What is the SMILES notation for 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid?

The canonical SMILES for 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid is C#C[C@@]1(c2ccccc2C(=O)O)[C@@H](c2ccccc2C(=O)O)[C@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(Cl)nc21.

What is the InChIKey of 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid?

The InChIKey is PXASWYMEIQAMGN-JMFKGVKBSA-N. The full InChI is InChI=1S/C33H22Cl2N4O7/c1-2-33(22-15-9-8-14-21(22)29(42)43)24(19-12-6-7-13-20(19)28(40)41)23(16-45-30(44)18-10-4-3-5-11-18)46-31(33)39-17-36-25-26(34)37-32(35)38-27(25)39/h1,3-15,17,23-24,31H,16H2,(H,40,41)(H,42,43)/t23-,24-,31+,33+/m0/s1.

What are the key properties of 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid?

2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid has a molecular weight of 657.47 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid is sourced from PubChem (CID 151533822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).