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

C28H27ClN6O7 — CID 11962382

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

3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid (PubChem CID 11962382) has the molecular formula C28H27ClN6O7 and a molecular weight of 595.01 g/mol. Its IUPAC name is 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
• PubChem CID: 11962382
• Molecular Formula: C28H27ClN6O7
• Molecular Weight: 595.01 g/mol
• Exact Mass: 594.16
• IUPAC Name: 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2c(Cl)cccc2C(=O)O)C2O[C@H](c3ccccc3)OC21
• InChI: InChI=1S/C28H27ClN6O7/c1-2-30-28(38)34-23-20-24(32-13-31-23)35(14-33-20)25-22-21(41-27(42-22)15-7-4-3-5-8-15)19(40-25)12-39-11-17-16(26(36)37)9-6-10-18(17)29/h3-10,13-14,19,21-22,25,27H,2,11-12H2,1H3,(H,36,37)(H2,30,31,32,34,38)/t19?,21?,22?,25?,27-/m0/s1
• InChIKey: JYRAOAIGNHTTRV-CKKQJKQMSA-N
• XLogP: 3.92
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.01
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid?

The IUPAC name of 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid (CID 11962382) is 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid.

What is the SMILES notation for 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid?

The canonical SMILES for 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2c(Cl)cccc2C(=O)O)C2O[C@H](c3ccccc3)OC21.

What is the InChIKey of 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid?

The InChIKey is JYRAOAIGNHTTRV-CKKQJKQMSA-N. The full InChI is InChI=1S/C28H27ClN6O7/c1-2-30-28(38)34-23-20-24(32-13-31-23)35(14-33-20)25-22-21(41-27(42-22)15-7-4-3-5-8-15)19(40-25)12-39-11-17-16(26(36)37)9-6-10-18(17)29/h3-10,13-14,19,21-22,25,27H,2,11-12H2,1H3,(H,36,37)(H2,30,31,32,34,38)/t19?,21?,22?,25?,27-/m0/s1.

What are the key properties of 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid?

3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid has a molecular weight of 595.01 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 11962382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).