2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid

C78H89N19O17 — CID 158727083

About 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid

2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 158727083) has the molecular formula C78H89N19O17 and a molecular weight of 1564.69 g/mol. Its IUPAC name is 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid
• PubChem CID: 158727083
• Molecular Formula: C78H89N19O17
• Molecular Weight: 1564.69 g/mol
• Exact Mass: 1563.67
• IUPAC Name: 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1CC(CCC2CC2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CCC2CC2C(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CNCC2CC2C(=O)O)C2O[C@H](c3ccccc3)OC21
• InChI: InChI=1S/C28H32N6O5.C25H29N7O6.C25H28N6O6/c1-2-29-28(37)33-25-22-26(31-14-30-25)34(15-32-22)20-13-18(10-9-17-12-19(17)27(35)36)23-24(20)39-21(38-23)11-8-16-6-4-3-5-7-16;1-2-27-25(35)31-20-17-21(29-11-28-20)32(12-30-17)22-19-18(37-24(38-19)13-6-4-3-5-7-13)16(36-22)10-26-9-14-8-15(14)23(33)34;1-2-26-25(34)30-20-17-21(28-11-27-20)31(12-29-17)22-19-18(36-24(37-19)13-6-4-3-5-7-13)16(35-22)9-8-14-10-15(14)23(32)33/h3-8,11,14-15,17-21,23-24H,2,9-10,12-13H2,1H3,(H,35,36)(H2,29,30,31,33,37);3-7,11-12,14-16,18-19,22,24,26H,2,8-10H2,1H3,(H,33,34)(H2,27,28,29,31,35);3-7,11-12,14-16,18-19,22,24H,2,8-10H2,1H3,(H,32,33)(H2,26,27,28,30,34)/b11-8+;;/t17?,18?,19?,20?,21-,23?,24?;2*14?,15?,16?,18?,19?,22?,24-/m000/s1
• InChIKey: IKQHZWRTKBJDFP-KPYKAPKOSA-N
• XLogP: 8.36
• TPSA: 451.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1564.69
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid (CID 158727083) is 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1CC(CCC2CC2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CCC2CC2C(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CNCC2CC2C(=O)O)C2O[C@H](c3ccccc3)OC21.

What is the InChIKey of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid?

The InChIKey is IKQHZWRTKBJDFP-KPYKAPKOSA-N. The full InChI is InChI=1S/C28H32N6O5.C25H29N7O6.C25H28N6O6/c1-2-29-28(37)33-25-22-26(31-14-30-25)34(15-32-22)20-13-18(10-9-17-12-19(17)27(35)36)23-24(20)39-21(38-23)11-8-16-6-4-3-5-7-16;1-2-27-25(35)31-20-17-21(29-11-28-20)32(12-30-17)22-19-18(37-24(38-19)13-6-4-3-5-7-13)16(36-22)10-26-9-14-8-15(14)23(33)34;1-2-26-25(34)30-20-17-21(28-11-27-20)31(12-29-17)22-19-18(36-24(37-19)13-6-4-3-5-7-13)16(35-22)9-8-14-10-15(14)23(32)33/h3-8,11,14-15,17-21,23-24H,2,9-10,12-13H2,1H3,(H,35,36)(H2,29,30,31,33,37);3-7,11-12,14-16,18-19,22,24,26H,2,8-10H2,1H3,(H,33,34)(H2,27,28,29,31,35);3-7,11-12,14-16,18-19,22,24H,2,8-10H2,1H3,(H,32,33)(H2,26,27,28,30,34)/b11-8+;;/t17?,18?,19?,20?,21-,23?,24?;2*14?,15?,16?,18?,19?,22?,24-/m000/s1.

What are the key properties of 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid?

2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 1564.69 g/mol, XLogP of 8.36, 26 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]cyclopropane-1-carboxylic acid;2-[2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158727083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).