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

C24H25N7O7 — CID 91374766

About 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-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-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid (PubChem CID 91374766) has the molecular formula C24H25N7O7 and a molecular weight of 523.51 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-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-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid
• PubChem CID: 91374766
• Molecular Formula: C24H25N7O7
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.18
• IUPAC Name: 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-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](C=Cc3ccccc3)OC21
• InChI: InChI=1S/C24H25N7O7/c1-2-25-24(35)30-20-16-21(28-11-27-20)31(12-29-16)23-19-17(18(38-23)22(34)26-10-14(32)33)36-15(37-19)9-8-13-6-4-3-5-7-13/h3-9,11-12,15,17-19,23H,2,10H2,1H3,(H,26,34)(H,32,33)(H2,25,27,28,30,35)/t15-,17?,18?,19?,23?/m0/s1
• InChIKey: NJMAQXSFRFZITN-KZZKVKKMSA-N
• XLogP: 0.89
• TPSA: 178.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	0.89
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-(2-phenylethenyl)-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-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid (CID 91374766) is 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-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-(2-phenylethenyl)-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-(2-phenylethenyl)-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](C=Cc3ccccc3)OC21.

What is the InChIKey of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid?

The InChIKey is NJMAQXSFRFZITN-KZZKVKKMSA-N. The full InChI is InChI=1S/C24H25N7O7/c1-2-25-24(35)30-20-16-21(28-11-27-20)31(12-29-16)23-19-17(18(38-23)22(34)26-10-14(32)33)36-15(37-19)9-8-13-6-4-3-5-7-13/h3-9,11-12,15,17-19,23H,2,10H2,1H3,(H,26,34)(H,32,33)(H2,25,27,28,30,35)/t15-,17?,18?,19?,23?/m0/s1.

What are the key properties of 2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-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-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid has a molecular weight of 523.51 g/mol, XLogP of 0.89, 8 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-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 91374766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).