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

C₈₇H₉₂N₂₄O₁₈ — CID 157113428

About 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-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]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid (PubChem CID 157113428) has the molecular formula C₈₇H₉₂N₂₄O₁₈ and a molecular weight of 1761.84 g/mol. Its IUPAC name is 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid
• PubChem CID: 157113428
• Molecular Formula: C₈₇H₉₂N₂₄O₁₈
• Molecular Weight: 1761.84 g/mol
• Exact Mass: 1760.70
• IUPAC Name: 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(CN(C)Cc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CN(C)Cc2ncccc2C(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CNCc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21
• InChI: InChI=1S/C30H32N8O6.C29H30N8O6.C28H30N8O6/c1-3-31-30(41)36-26-23-27(34-16-33-26)38(17-35-23)28-25-24(43-22(44-25)12-11-18-8-5-4-6-9-18)21(42-28)15-37(2)14-20-19(29(39)40)10-7-13-32-20;1-2-31-29(40)36-25-22-26(34-15-33-25)37(16-35-22)27-24-23(42-21(43-24)11-10-17-7-4-3-5-8-17)20(41-27)14-30-13-19-18(28(38)39)9-6-12-32-19;1-3-29-28(39)34-23-20-24(32-14-31-23)36(15-33-20)25-22-21(41-27(42-22)16-8-5-4-6-9-16)19(40-25)13-35(2)12-18-17(26(37)38)10-7-11-30-18/h4-13,16-17,21-22,24-25,28H,3,14-15H2,1-2H3,(H,39,40)(H2,31,33,34,36,41);3-12,15-16,20-21,23-24,27,30H,2,13-14H2,1H3,(H,38,39)(H2,31,33,34,36,40);4-11,14-15,19,21-22,25,27H,3,12-13H2,1-2H3,(H,37,38)(H2,29,31,32,34,39)/b12-11+;11-10+;/t21?,22-,24?,25?,28?;20?,21-,23?,24?,27?;19?,21?,22?,25?,27-/m000/s1
• InChIKey: AHCPAGDQMOEGFG-ZKEJXOLXSA-N
• XLogP: 8.06
• TPSA: 506.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1761.84
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

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

The IUPAC name of 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid (CID 157113428) is 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(CN(C)Cc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CN(C)Cc2ncccc2C(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CNCc2ncccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.

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

The InChIKey is AHCPAGDQMOEGFG-ZKEJXOLXSA-N. The full InChI is InChI=1S/C30H32N8O6.C29H30N8O6.C28H30N8O6/c1-3-31-30(41)36-26-23-27(34-16-33-26)38(17-35-23)28-25-24(43-22(44-25)12-11-18-8-5-4-6-9-18)21(42-28)15-37(2)14-20-19(29(39)40)10-7-13-32-20;1-2-31-29(40)36-25-22-26(34-15-33-25)37(16-35-22)27-24-23(42-21(43-24)11-10-17-7-4-3-5-8-17)20(41-27)14-30-13-19-18(28(38)39)9-6-12-32-19;1-3-29-28(39)34-23-20-24(32-14-31-23)36(15-33-20)25-22-21(41-27(42-22)16-8-5-4-6-9-16)19(40-25)13-35(2)12-18-17(26(37)38)10-7-11-30-18/h4-13,16-17,21-22,24-25,28H,3,14-15H2,1-2H3,(H,39,40)(H2,31,33,34,36,41);3-12,15-16,20-21,23-24,27,30H,2,13-14H2,1H3,(H,38,39)(H2,31,33,34,36,40);4-11,14-15,19,21-22,25,27H,3,12-13H2,1-2H3,(H,37,38)(H2,29,31,32,34,39)/b12-11+;11-10+;/t21?,22-,24?,25?,28?;20?,21-,23?,24?,27?;19?,21?,22?,25?,27-/m000/s1.

What are the key properties of 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-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]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid has a molecular weight of 1761.84 g/mol, XLogP of 8.06, 29 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]methyl]pyridine-3-carboxylic acid;2-[[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 157113428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157113428 — identifiers, structure, computed properties (public domain)

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