ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate

C24H28N6O6 — CID 59658973

About ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate

ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate (PubChem CID 59658973) has the molecular formula C24H28N6O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
• PubChem CID: 59658973
• Molecular Formula: C24H28N6O6
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.21
• IUPAC Name: ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(CCC(=O)OCC)C2O[C@H](c3ccccc3)OC21
• InChI: InChI=1S/C24H28N6O6/c1-3-25-24(32)29-20-17-21(27-12-26-20)30(13-28-17)22-19-18(15(34-22)10-11-16(31)33-4-2)35-23(36-19)14-8-6-5-7-9-14/h5-9,12-13,15,18-19,22-23H,3-4,10-11H2,1-2H3,(H2,25,26,27,29,32)/t15?,18?,19?,22?,23-/m0/s1
• InChIKey: IPULMCWWJBDUDV-JRPCQTRRSA-N
• XLogP: 2.69
• TPSA: 138.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate (CID 59658973) is ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate.

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

The canonical SMILES for ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate is CCNC(=O)Nc1ncnc2c1ncn2C1OC(CCC(=O)OCC)C2O[C@H](c3ccccc3)OC21.

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

The InChIKey is IPULMCWWJBDUDV-JRPCQTRRSA-N. The full InChI is InChI=1S/C24H28N6O6/c1-3-25-24(32)29-20-17-21(27-12-26-20)30(13-28-17)22-19-18(15(34-22)10-11-16(31)33-4-2)35-23(36-19)14-8-6-5-7-9-14/h5-9,12-13,15,18-19,22-23H,3-4,10-11H2,1-2H3,(H2,25,26,27,29,32)/t15?,18?,19?,22?,23-/m0/s1.

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

ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate has a molecular weight of 496.52 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate is sourced from PubChem (CID 59658973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).