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

C27H31Cl3N8O7 — CID 157110690

About 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (PubChem CID 157110690) has the molecular formula C27H31Cl3N8O7 and a molecular weight of 685.95 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
• PubChem CID: 157110690
• Molecular Formula: C27H31Cl3N8O7
• Molecular Weight: 685.95 g/mol
• Exact Mass: 684.14
• IUPAC Name: 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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)CN(C)C3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc5c4CCC5)C(O)(O)[C@]23N1
• InChI: InChI=1S/C27H31Cl3N8O7/c1-13-31-20-17(9-37-19(39)11-36(2)24(37)42)32-22(34-23(41)45-12-25(28,29)30)38-10-18(27(43,44)26(20,38)35-13)33-21(40)16-8-4-6-14-5-3-7-15(14)16/h4,6,8,17-18,20,31,35,43-44H,1,3,5,7,9-12H2,2H3,(H,33,40)(H,32,34,41)/t17-,18?,20-,26-/m0/s1
• InChIKey: PXTXDBFHLULPBO-HMFPGUMVSA-N
• XLogP: -0.27
• TPSA: 188.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.95
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (CID 157110690) is 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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)CN(C)C3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc5c4CCC5)C(O)(O)[C@]23N1.

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

The InChIKey is PXTXDBFHLULPBO-HMFPGUMVSA-N. The full InChI is InChI=1S/C27H31Cl3N8O7/c1-13-31-20-17(9-37-19(39)11-36(2)24(37)42)32-22(34-23(41)45-12-25(28,29)30)38-10-18(27(43,44)26(20,38)35-13)33-21(40)16-8-4-6-14-5-3-7-15(14)16/h4,6,8,17-18,20,31,35,43-44H,1,3,5,7,9-12H2,2H3,(H,33,40)(H,32,34,41)/t17-,18?,20-,26-/m0/s1.

What are the key properties of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-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-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate has a molecular weight of 685.95 g/mol, XLogP of -0.27, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydro-1H-indene-4-carbonylamino)-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate is sourced from PubChem (CID 157110690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).