3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid

C23H26N6O6 — CID 24769595

About 3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid

3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid (PubChem CID 24769595) has the molecular formula C23H26N6O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is 3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
• PubChem CID: 24769595
• Molecular Formula: C23H26N6O6
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.19
• IUPAC Name: 3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1O[C@@H](CCC(=O)O)C2O[C@H](Cc3ccccc3)O[C@@H]21
• InChI: InChI=1S/C23H26N6O6/c1-2-24-23(32)28-20-17-21(26-11-25-20)29(12-27-17)22-19-18(14(33-22)8-9-15(30)31)34-16(35-19)10-13-6-4-3-5-7-13/h3-7,11-12,14,16,18-19,22H,2,8-10H2,1H3,(H,30,31)(H2,24,25,26,28,32)/t14-,16-,18?,19-,22?/m0/s1
• InChIKey: ZZZAUEUGNPZMCI-NTZGVFNISA-N
• XLogP: 2.08
• TPSA: 149.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid (CID 24769595) is 3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid.

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

The canonical SMILES for 3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid is CCNC(=O)Nc1ncnc2c1ncn2C1O[C@@H](CCC(=O)O)C2O[C@H](Cc3ccccc3)O[C@@H]21.

What is the InChIKey of 3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid?

The InChIKey is ZZZAUEUGNPZMCI-NTZGVFNISA-N. The full InChI is InChI=1S/C23H26N6O6/c1-2-24-23(32)28-20-17-21(26-11-25-20)29(12-27-17)22-19-18(14(33-22)8-9-15(30)31)34-16(35-19)10-13-6-4-3-5-7-13/h3-7,11-12,14,16,18-19,22H,2,8-10H2,1H3,(H,30,31)(H2,24,25,26,28,32)/t14-,16-,18?,19-,22?/m0/s1.

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

3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid has a molecular weight of 482.50 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid is sourced from PubChem (CID 24769595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).