N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C18H23F3N8O5 — CID 166717464

About N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 166717464) has the molecular formula C18H23F3N8O5 and a molecular weight of 488.43 g/mol. Its IUPAC name is N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• PubChem CID: 166717464
• Molecular Formula: C18H23F3N8O5
• Molecular Weight: 488.43 g/mol
• Exact Mass: 488.17
• IUPAC Name: N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• SMILES: NC1=NC2C(CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)C4(C(F)(F)F)CC4)C(O)(O)C23N1
• InChI: InChI=1S/C18H23F3N8O5/c19-18(20,21)15(3-4-15)12(32)25-8-6-29-14(23)24-7(5-28-9(30)1-2-10(28)31)11-16(29,17(8,33)34)27-13(22)26-11/h7-8,11,33-34H,1-6H2,(H2,23,24)(H,25,32)(H3,22,26,27)/t7?,8-,11?,16?/m0/s1
• InChIKey: JXLHSFCJNUDCLK-LOSXYDQNSA-N
• XLogP: -3.36
• TPSA: 198.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.43
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 166717464) is N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is NC1=NC2C(CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)C4(C(F)(F)F)CC4)C(O)(O)C23N1.

What is the InChIKey of N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The InChIKey is JXLHSFCJNUDCLK-LOSXYDQNSA-N. The full InChI is InChI=1S/C18H23F3N8O5/c19-18(20,21)15(3-4-15)12(32)25-8-6-29-14(23)24-7(5-28-9(30)1-2-10(28)31)11-16(29,17(8,33)34)27-13(22)26-11/h7-8,11,33-34H,1-6H2,(H2,23,24)(H,25,32)(H3,22,26,27)/t7?,8-,11?,16?/m0/s1.

What are the key properties of N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 488.43 g/mol, XLogP of -3.36, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 166717464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).