2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

C91H89N21O21 — CID 158198127

About 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 158198127) has the molecular formula C91H89N21O21 and a molecular weight of 1812.84 g/mol. Its IUPAC name is 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
• PubChem CID: 158198127
• Molecular Formula: C91H89N21O21
• Molecular Weight: 1812.84 g/mol
• Exact Mass: 1811.65
• IUPAC Name: 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
• SMILES: CCCCCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccc(-c4ccccc4)cc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(C#Cc3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(CCc3ccccc3)OC21
• InChI: InChI=1S/C35H35N7O7.C28H29N7O7.C28H25N7O7/c1-2-3-7-16-37-35(45)41-29-26-30(39-19-38-29)42(20-40-26)32-28-27(25(47-32)18-46-31-24(33(43)44)11-8-17-36-31)48-34(49-28)23-14-12-22(13-15-23)21-9-5-4-6-10-21;2*1-2-29-28(38)34-23-20-24(32-14-31-23)35(15-33-20)26-22-21(41-19(42-22)11-10-16-7-4-3-5-8-16)18(40-26)13-39-25-17(27(36)37)9-6-12-30-25/h4-6,8-15,17,19-20,25,27-28,32,34H,2-3,7,16,18H2,1H3,(H,43,44)(H2,37,38,39,41,45);3-9,12,14-15,18-19,21-22,26H,2,10-11,13H2,1H3,(H,36,37)(H2,29,31,32,34,38);3-9,12,14-15,18-19,21-22,26H,2,13H2,1H3,(H,36,37)(H2,29,31,32,34,38)
• InChIKey: GAPBIHUSBIFCRE-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 515.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.84
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (CID 158198127) is 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is CCCCCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccc(-c4ccccc4)cc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(C#Cc3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(CCc3ccccc3)OC21.

What is the InChIKey of 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?

The InChIKey is GAPBIHUSBIFCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O7.C28H29N7O7.C28H25N7O7/c1-2-3-7-16-37-35(45)41-29-26-30(39-19-38-29)42(20-40-26)32-28-27(25(47-32)18-46-31-24(33(43)44)11-8-17-36-31)48-34(49-28)23-14-12-22(13-15-23)21-9-5-4-6-10-21;2*1-2-29-28(38)34-23-20-24(32-14-31-23)35(15-33-20)26-22-21(41-19(42-22)11-10-16-7-4-3-5-8-16)18(40-26)13-39-25-17(27(36)37)9-6-12-30-25/h4-6,8-15,17,19-20,25,27-28,32,34H,2-3,7,16,18H2,1H3,(H,43,44)(H2,37,38,39,41,45);3-9,12,14-15,18-19,21-22,26H,2,10-11,13H2,1H3,(H,36,37)(H2,29,31,32,34,38);3-9,12,14-15,18-19,21-22,26H,2,13H2,1H3,(H,36,37)(H2,29,31,32,34,38).

What are the key properties of 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?

2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 1812.84 g/mol, XLogP of 10.34, 29 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(pentylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 158198127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).