2-[2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-2-oxoethyl]benzoic acid

C29H29N7O7 — CID 59659018

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]methylamino]-2-oxoethyl]benzoic 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]methylamino]-2-oxoethyl]benzoic acid (PubChem CID 59659018) has the molecular formula C29H29N7O7 and a molecular weight of 587.59 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]methylamino]-2-oxoethyl]benzoic 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]methylamino]-2-oxoethyl]benzoic acid
• PubChem CID: 59659018
• Molecular Formula: C29H29N7O7
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.21
• 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]methylamino]-2-oxoethyl]benzoic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(CNC(=O)Cc2ccccc2C(=O)O)C2O[C@H](c3ccccc3)OC21
• InChI: InChI=1S/C29H29N7O7/c1-2-30-29(40)35-24-21-25(33-14-32-24)36(15-34-21)26-23-22(42-28(43-23)16-8-4-3-5-9-16)19(41-26)13-31-20(37)12-17-10-6-7-11-18(17)27(38)39/h3-11,14-15,19,22-23,26,28H,2,12-13H2,1H3,(H,31,37)(H,38,39)(H2,30,32,33,35,40)/t19?,22?,23?,26?,28-/m0/s1
• InChIKey: OZGZTJALFCEUFX-DEQASYSKSA-N
• XLogP: 2.40
• TPSA: 178.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.59
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]methylamino]-2-oxoethyl]benzoic 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]methylamino]-2-oxoethyl]benzoic acid (CID 59659018) 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]methylamino]-2-oxoethyl]benzoic 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]methylamino]-2-oxoethyl]benzoic 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]methylamino]-2-oxoethyl]benzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(CNC(=O)Cc2ccccc2C(=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]methylamino]-2-oxoethyl]benzoic acid?

The InChIKey is OZGZTJALFCEUFX-DEQASYSKSA-N. The full InChI is InChI=1S/C29H29N7O7/c1-2-30-29(40)35-24-21-25(33-14-32-24)36(15-34-21)26-23-22(42-28(43-23)16-8-4-3-5-9-16)19(41-26)13-31-20(37)12-17-10-6-7-11-18(17)27(38)39/h3-11,14-15,19,22-23,26,28H,2,12-13H2,1H3,(H,31,37)(H,38,39)(H2,30,32,33,35,40)/t19?,22?,23?,26?,28-/m0/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]methylamino]-2-oxoethyl]benzoic 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]methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 587.59 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 10 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]methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 59659018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).