4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid

C30H33ClN6O9S — CID 155381021

About 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid

4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid (PubChem CID 155381021) has the molecular formula C30H33ClN6O9S and a molecular weight of 689.15 g/mol. Its IUPAC name is 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid
• PubChem CID: 155381021
• Molecular Formula: C30H33ClN6O9S
• Molecular Weight: 689.15 g/mol
• Exact Mass: 688.17
• IUPAC Name: 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid
• SMILES: CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1C[C@](C)(C(=O)NC)[C@@H](OC(=O)CCC(=O)O)[C@H]1OC(=O)CCC(=O)O
• InChI: InChI=1S/C30H33ClN6O9S/c1-4-13-33-27-24-28(36-19(35-27)8-6-16-5-7-18(31)47-16)37(15-34-24)17-14-30(2,29(44)32-3)26(46-23(43)12-10-21(40)41)25(17)45-22(42)11-9-20(38)39/h5,7,15,17,25-26H,4,9-14H2,1-3H3,(H,32,44)(H,38,39)(H,40,41)(H,33,35,36)/t17-,25+,26+,30+/m1/s1
• InChIKey: CHYDROFTZDLPOU-VIEKCMOGSA-N
• XLogP: 3.01
• TPSA: 211.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.15
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid (CID 155381021) is 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid is CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1C[C@](C)(C(=O)NC)[C@@H](OC(=O)CCC(=O)O)[C@H]1OC(=O)CCC(=O)O.

What is the InChIKey of 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid?

The InChIKey is CHYDROFTZDLPOU-VIEKCMOGSA-N. The full InChI is InChI=1S/C30H33ClN6O9S/c1-4-13-33-27-24-28(36-19(35-27)8-6-16-5-7-18(31)47-16)37(15-34-24)17-14-30(2,29(44)32-3)26(46-23(43)12-10-21(40)41)25(17)45-22(42)11-9-20(38)39/h5,7,15,17,25-26H,4,9-14H2,1-3H3,(H,32,44)(H,38,39)(H,40,41)(H,33,35,36)/t17-,25+,26+,30+/m1/s1.

What are the key properties of 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid?

4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid has a molecular weight of 689.15 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,2R,3S,5R)-2-(3-carboxypropanoyloxy)-5-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-3-methyl-3-(methylcarbamoyl)cyclopentyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 155381021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).