4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid

C73H83N23O18S2 — CID 157323233

About 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid

4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid (PubChem CID 157323233) has the molecular formula C73H83N23O18S2 and a molecular weight of 1634.74 g/mol. Its IUPAC name is 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid
• PubChem CID: 157323233
• Molecular Formula: C73H83N23O18S2
• Molecular Weight: 1634.74 g/mol
• Exact Mass: 1633.57
• IUPAC Name: 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1CC(CNC(=S)NCC(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CNC(=O)CCC(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CNC(=S)NCC(=O)O)C2O[C@H](c3ccccc3)OC21
• InChI: InChI=1S/C26H30N8O5S.C24H27N7O7.C23H26N8O6S/c1-2-27-25(37)33-23-20-24(31-13-30-23)34(14-32-20)17-10-16(11-28-26(40)29-12-18(35)36)21-22(17)39-19(38-21)9-8-15-6-4-3-5-7-15;1-2-25-24(35)30-20-17-21(28-11-27-20)31(12-29-17)22-19-18(37-23(38-19)13-6-4-3-5-7-13)14(36-22)10-26-15(32)8-9-16(33)34;1-2-24-22(34)30-18-15-19(28-10-27-18)31(11-29-15)20-17-16(36-21(37-17)12-6-4-3-5-7-12)13(35-20)8-25-23(38)26-9-14(32)33/h3-9,13-14,16-17,19,21-22H,2,10-12H2,1H3,(H,35,36)(H2,28,29,40)(H2,27,30,31,33,37);3-7,11-12,14,18-19,22-23H,2,8-10H2,1H3,(H,26,32)(H,33,34)(H2,25,27,28,30,35);3-7,10-11,13,16-17,20-21H,2,8-9H2,1H3,(H,32,33)(H2,25,26,38)(H2,24,27,28,30,34)/b9-8+;;/t16?,17?,19-,21?,22?;14?,18?,19?,22?,23-;13?,16?,17?,20?,21-/m000/s1
• InChIKey: BEKMKXPKBRBGGD-RCRKHJBGSA-N
• XLogP: 4.13
• TPSA: 517.15 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.74
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid?

The IUPAC name of 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid (CID 157323233) is 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid.

What is the SMILES notation for 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid?

The canonical SMILES for 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid is CCNC(=O)Nc1ncnc2c1ncn2C1CC(CNC(=S)NCC(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CNC(=O)CCC(=O)O)C2O[C@H](c3ccccc3)OC21.CCNC(=O)Nc1ncnc2c1ncn2C1OC(CNC(=S)NCC(=O)O)C2O[C@H](c3ccccc3)OC21.

What is the InChIKey of 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid?

The InChIKey is BEKMKXPKBRBGGD-RCRKHJBGSA-N. The full InChI is InChI=1S/C26H30N8O5S.C24H27N7O7.C23H26N8O6S/c1-2-27-25(37)33-23-20-24(31-13-30-23)34(14-32-20)17-10-16(11-28-26(40)29-12-18(35)36)21-22(17)39-19(38-21)9-8-15-6-4-3-5-7-15;1-2-25-24(35)30-20-17-21(28-11-27-20)31(12-29-17)22-19-18(37-23(38-19)13-6-4-3-5-7-13)14(36-22)10-26-15(32)8-9-16(33)34;1-2-24-22(34)30-18-15-19(28-10-27-18)31(11-29-15)20-17-16(36-21(37-17)12-6-4-3-5-7-12)13(35-20)8-25-23(38)26-9-14(32)33/h3-9,13-14,16-17,19,21-22H,2,10-12H2,1H3,(H,35,36)(H2,28,29,40)(H2,27,30,31,33,37);3-7,11-12,14,18-19,22-23H,2,8-10H2,1H3,(H,26,32)(H,33,34)(H2,25,27,28,30,35);3-7,10-11,13,16-17,20-21H,2,8-9H2,1H3,(H,32,33)(H2,25,26,38)(H2,24,27,28,30,34)/b9-8+;;/t16?,17?,19-,21?,22?;14?,18?,19?,22?,23-;13?,16?,17?,20?,21-/m000/s1.

What are the key properties of 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid?

4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid has a molecular weight of 1634.74 g/mol, XLogP of 4.13, 26 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-4-oxobutanoic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid;2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methylcarbamothioylamino]acetic acid is sourced from PubChem (CID 157323233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).