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

C31H30Cl3N7O7 — CID 159906725

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

2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-9-(9H-fluorene-4-carbonylamino)-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (PubChem CID 159906725) has the molecular formula C31H30Cl3N7O7 and a molecular weight of 718.98 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-9-(9H-fluorene-4-carbonylamino)-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-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-9-(9H-fluorene-4-carbonylamino)-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
• PubChem CID: 159906725
• Molecular Formula: C31H30Cl3N7O7
• Molecular Weight: 718.98 g/mol
• Exact Mass: 717.13
• IUPAC Name: 2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-9-(9H-fluorene-4-carbonylamino)-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
• SMILES: C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc5c4-c4ccccc4C5)C(O)(O)C23N1
• InChI: InChI=1S/C31H30Cl3N7O7/c1-15-35-25-20(12-40-22(42)9-10-23(40)43)36-27(38-28(45)48-14-29(32,33)34)41-13-21(31(46,47)30(25,41)39-15)37-26(44)19-8-4-6-17-11-16-5-2-3-7-18(16)24(17)19/h2-8,20-21,25,35,39,46-47H,1,9-14H2,(H,37,44)(H,36,38,45)/t20-,21?,25?,30?/m0/s1
• InChIKey: GKRAGLVCFUMGEB-IVBKDQNFSA-N
• XLogP: 1.07
• TPSA: 184.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.98
LogP ≤ 5	1.07
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-9-(9H-fluorene-4-carbonylamino)-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-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-9-(9H-fluorene-4-carbonylamino)-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (CID 159906725) is 2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-9-(9H-fluorene-4-carbonylamino)-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-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-9-(9H-fluorene-4-carbonylamino)-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-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-9-(9H-fluorene-4-carbonylamino)-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate is C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc5c4-c4ccccc4C5)C(O)(O)C23N1.

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

The InChIKey is GKRAGLVCFUMGEB-IVBKDQNFSA-N. The full InChI is InChI=1S/C31H30Cl3N7O7/c1-15-35-25-20(12-40-22(42)9-10-23(40)43)36-27(38-28(45)48-14-29(32,33)34)41-13-21(31(46,47)30(25,41)39-15)37-26(44)19-8-4-6-17-11-16-5-2-3-7-18(16)24(17)19/h2-8,20-21,25,35,39,46-47H,1,9-14H2,(H,37,44)(H,36,38,45)/t20-,21?,25?,30?/m0/s1.

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

2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-9-(9H-fluorene-4-carbonylamino)-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate has a molecular weight of 718.98 g/mol, XLogP of 1.07, 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-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-9-(9H-fluorene-4-carbonylamino)-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate is sourced from PubChem (CID 159906725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).