2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate

C26H28Cl3N7O9 — CID 159489491

About 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate

2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (PubChem CID 159489491) has the molecular formula C26H28Cl3N7O9 and a molecular weight of 688.91 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
• PubChem CID: 159489491
• Molecular Formula: C26H28Cl3N7O9
• Molecular Weight: 688.91 g/mol
• Exact Mass: 687.10
• IUPAC Name: 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
• SMILES: C=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc5c4OCCO5)C(O)(O)[C@]23N1
• InChI: InChI=1S/C26H28Cl3N7O9/c1-12-30-20-14(9-35-17(37)5-6-18(35)38)31-22(33-23(40)45-11-24(27,28)29)36-10-16(26(41,42)25(20,36)34-12)32-21(39)13-3-2-4-15-19(13)44-8-7-43-15/h2-4,14,16,20,30,34,41-42H,1,5-11H2,(H,32,39)(H,31,33,40)/t14-,16?,20-,25-/m0/s1
• InChIKey: HMGVAIRIWVLUMC-RKFDABAASA-N
• XLogP: -0.73
• TPSA: 203.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (CID 159489491) is 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate is C=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc5c4OCCO5)C(O)(O)[C@]23N1.

What is the InChIKey of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?

The InChIKey is HMGVAIRIWVLUMC-RKFDABAASA-N. The full InChI is InChI=1S/C26H28Cl3N7O9/c1-12-30-20-14(9-35-17(37)5-6-18(35)38)31-22(33-23(40)45-11-24(27,28)29)36-10-16(26(41,42)25(20,36)34-12)32-21(39)13-3-2-4-15-19(13)44-8-7-43-15/h2-4,14,16,20,30,34,41-42H,1,5-11H2,(H,32,39)(H,31,33,40)/t14-,16?,20-,25-/m0/s1.

What are the key properties of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?

2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate has a molecular weight of 688.91 g/mol, XLogP of -0.73, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate is sourced from PubChem (CID 159489491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).