2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

C94H90F3N21O21 — CID 161275381

About 2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 161275381) has the molecular formula C94H90F3N21O21 and a molecular weight of 1906.87 g/mol. Its IUPAC name is 2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
• PubChem CID: 161275381
• Molecular Formula: C94H90F3N21O21
• Molecular Weight: 1906.87 g/mol
• Exact Mass: 1905.66
• IUPAC Name: 2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
• SMILES: O=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(C3CCCCC3)OC21.O=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3C(F)(F)F)OC21.O=C(Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(C3CCc4ccccc4C3)OC21)NC1CCCC1
• InChI: InChI=1S/C33H35N7O7.C31H24F3N7O7.C30H31N7O7/c41-31(42)22-10-5-13-34-29(22)44-15-23-25-26(47-32(46-25)20-12-11-18-6-1-2-7-19(18)14-20)30(45-23)40-17-37-24-27(35-16-36-28(24)40)39-33(43)38-21-8-3-4-9-21;32-31(33,34)19-11-5-4-9-17(19)29-47-22-20(13-45-26-18(28(42)43)10-6-12-35-26)46-27(23(22)48-29)41-15-38-21-24(36-14-37-25(21)41)40-30(44)39-16-7-2-1-3-8-16;38-28(39)19-12-7-13-31-26(19)41-14-20-22-23(44-29(43-22)17-8-3-1-4-9-17)27(42-20)37-16-34-21-24(32-15-33-25(21)37)36-30(40)35-18-10-5-2-6-11-18/h1-2,5-7,10,13,16-17,20-21,23,25-26,30,32H,3-4,8-9,11-12,14-15H2,(H,41,42)(H2,35,36,38,39,43);1-12,14-15,20,22-23,27,29H,13H2,(H,42,43)(H2,36,37,39,40,44);2,5-7,10-13,15-17,20,22-23,27,29H,1,3-4,8-9,14H2,(H,38,39)(H2,32,33,35,36,40)
• InChIKey: VEJJPQSKKKMZOO-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 515.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1906.87
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (CID 161275381) is 2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-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-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is O=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(C3CCCCC3)OC21.O=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3C(F)(F)F)OC21.O=C(Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(C3CCc4ccccc4C3)OC21)NC1CCCC1.

What is the InChIKey of 2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?

The InChIKey is VEJJPQSKKKMZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O7.C31H24F3N7O7.C30H31N7O7/c41-31(42)22-10-5-13-34-29(22)44-15-23-25-26(47-32(46-25)20-12-11-18-6-1-2-7-19(18)14-20)30(45-23)40-17-37-24-27(35-16-36-28(24)40)39-33(43)38-21-8-3-4-9-21;32-31(33,34)19-11-5-4-9-17(19)29-47-22-20(13-45-26-18(28(42)43)10-6-12-35-26)46-27(23(22)48-29)41-15-38-21-24(36-14-37-25(21)41)40-30(44)39-16-7-2-1-3-8-16;38-28(39)19-12-7-13-31-26(19)41-14-20-22-23(44-29(43-22)17-8-3-1-4-9-17)27(42-20)37-16-34-21-24(32-15-33-25(21)37)36-30(40)35-18-10-5-2-6-11-18/h1-2,5-7,10,13,16-17,20-21,23,25-26,30,32H,3-4,8-9,11-12,14-15H2,(H,41,42)(H2,35,36,38,39,43);1-12,14-15,20,22-23,27,29H,13H2,(H,42,43)(H2,36,37,39,40,44);2,5-7,10-13,15-17,20,22-23,27,29H,1,3-4,8-9,14H2,(H,38,39)(H2,32,33,35,36,40).

What are the key properties of 2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?

2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 1906.87 g/mol, XLogP of 13.15, 24 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-cyclohexyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 161275381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).