2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid

C22H23N7O7 — CID 59659014

About 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid

2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid (PubChem CID 59659014) has the molecular formula C22H23N7O7 and a molecular weight of 497.47 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]dioxole-6-carbonyl]amino]acetic 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]dioxole-6-carbonyl]amino]acetic acid
• PubChem CID: 59659014
• Molecular Formula: C22H23N7O7
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.17
• IUPAC Name: 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)NCC(=O)O)C2O[C@H](c3ccccc3)OC21
• InChI: InChI=1S/C22H23N7O7/c1-2-23-22(33)28-17-13-18(26-9-25-17)29(10-27-13)20-16-14(15(34-20)19(32)24-8-12(30)31)35-21(36-16)11-6-4-3-5-7-11/h3-7,9-10,14-16,20-21H,2,8H2,1H3,(H,24,32)(H,30,31)(H2,23,25,26,28,33)/t14?,15?,16?,20?,21-/m0/s1
• InChIKey: KZSQFPLIWBZCKN-NQHKGHKJSA-N
• XLogP: 0.55
• TPSA: 178.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]dioxole-6-carbonyl]amino]acetic 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]dioxole-6-carbonyl]amino]acetic acid (CID 59659014) is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic 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]dioxole-6-carbonyl]amino]acetic 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]dioxole-6-carbonyl]amino]acetic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(C(=O)NCC(=O)O)C2O[C@H](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]dioxole-6-carbonyl]amino]acetic acid?

The InChIKey is KZSQFPLIWBZCKN-NQHKGHKJSA-N. The full InChI is InChI=1S/C22H23N7O7/c1-2-23-22(33)28-17-13-18(26-9-25-17)29(10-27-13)20-16-14(15(34-20)19(32)24-8-12(30)31)35-21(36-16)11-6-4-3-5-7-11/h3-7,9-10,14-16,20-21H,2,8H2,1H3,(H,24,32)(H,30,31)(H2,23,25,26,28,33)/t14?,15?,16?,20?,21-/m0/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]dioxole-6-carbonyl]amino]acetic acid?

2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid has a molecular weight of 497.47 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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]dioxole-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 59659014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).