4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid

C31H32ClF3N6O9S — CID 155380721

IUPAC4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid
SMILESCCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1nc(C(F)(F)F)n2[C@@H]1C2C[C@@]2(C(=O)NC)[C@@H](OC(=O)CCC(=O)O)[C@H]1OC(O)CCC(=O)O
InChIInChI=1S/C31H32ClF3N6O9S/c1-3-12-37-26-22-27(39-17(38-26)7-5-14-4-6-16(32)51-14)41(28(40-22)31(33,34)35)23-15-13-30(15,29(48)36-2)25(50-21(47)11-9-19(44)45)24(23)49-20(46)10-8-18(42)43/h4,6,15,20,23-25,46H,3,8-13H2,1-2H3,(H,36,48)(H,42,43)(H,44,45)(H,37,38,39)/t15?,20?,23-,24+,25+,30+/m1/s1
InChIKeyJUHXCFQMBLDMGP-UJLXYTIQSA-N
MW757.14 g/mol
LogP3.43
Rot. Bonds14

About 4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid

4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid (PubChem CID 155380721) has the molecular formula C31H32ClF3N6O9S and a molecular weight of 757.14 g/mol. Its IUPAC name is 4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid
PubChem CID155380721
Molecular FormulaC31H32ClF3N6O9S
Molecular Weight757.14 g/mol
Exact Mass756.16
IUPAC Name4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid
SMILESCCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1nc(C(F)(F)F)n2[C@@H]1C2C[C@@]2(C(=O)NC)[C@@H](OC(=O)CCC(=O)O)[C@H]1OC(O)CCC(=O)O
InChIInChI=1S/C31H32ClF3N6O9S/c1-3-12-37-26-22-27(39-17(38-26)7-5-14-4-6-16(32)51-14)41(28(40-22)31(33,34)35)23-15-13-30(15,29(48)36-2)25(50-21(47)11-9-19(44)45)24(23)49-20(46)10-8-18(42)43/h4,6,15,20,23-25,46H,3,8-13H2,1-2H3,(H,36,48)(H,42,43)(H,44,45)(H,37,38,39)/t15?,20?,23-,24+,25+,30+/m1/s1
InChIKeyJUHXCFQMBLDMGP-UJLXYTIQSA-N
XLogP3.43
TPSA215.09 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.14
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid?
The IUPAC name of 4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid (CID 155380721) is 4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid is CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1nc(C(F)(F)F)n2[C@@H]1C2C[C@@]2(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,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid?
The InChIKey is JUHXCFQMBLDMGP-UJLXYTIQSA-N. The full InChI is InChI=1S/C31H32ClF3N6O9S/c1-3-12-37-26-22-27(39-17(38-26)7-5-14-4-6-16(32)51-14)41(28(40-22)31(33,34)35)23-15-13-30(15,29(48)36-2)25(50-21(47)11-9-19(44)45)24(23)49-20(46)10-8-18(42)43/h4,6,15,20,23-25,46H,3,8-13H2,1-2H3,(H,36,48)(H,42,43)(H,44,45)(H,37,38,39)/t15?,20?,23-,24+,25+,30+/m1/s1.
What are the key properties of 4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid?
4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid has a molecular weight of 757.14 g/mol, XLogP of 3.43, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R,3S,4R)-2-(3-carboxypropanoyloxy)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)-8-(trifluoromethyl)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]oxy]-4-hydroxybutanoic acid is sourced from PubChem (CID 155380721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).