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

C21H24F3N8O6+ — CID 145288204

IUPACN-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide
SMILESNC1=N[C@@H](CN2C(=O)CCC2=O)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C3(O)O
InChIInChI=1S/C21H23F3N8O6/c22-21(23,24)38-10-3-1-9(2-4-10)16(35)28-12-8-32-18(26)27-11(7-31-13(33)5-6-14(31)34)15-19(32,20(12,36)37)30-17(25)29-15/h1-4,11-12,15,36-37H,5-8H2,(H2,26,27)(H,28,35)(H3,25,29,30)/p+1/t11-,12-,15-,19-/m0/s1
InChIKeyZSGMUTKXZBZVPK-UPDUFCCMSA-O
MW541.47 g/mol
LogP-4.41
Rot. Bonds5

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

N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 145288204) has the molecular formula C21H24F3N8O6+ and a molecular weight of 541.47 g/mol. Its IUPAC name is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide
PubChem CID145288204
Molecular FormulaC21H24F3N8O6+
Molecular Weight541.47 g/mol
Exact Mass541.18
IUPAC NameN-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide
SMILESNC1=N[C@@H](CN2C(=O)CCC2=O)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C3(O)O
InChIInChI=1S/C21H23F3N8O6/c22-21(23,24)38-10-3-1-9(2-4-10)16(35)28-12-8-32-18(26)27-11(7-31-13(33)5-6-14(31)34)15-19(32,20(12,36)37)30-17(25)29-15/h1-4,11-12,15,36-37H,5-8H2,(H2,26,27)(H,28,35)(H3,25,29,30)/p+1/t11-,12-,15-,19-/m0/s1
InChIKeyZSGMUTKXZBZVPK-UPDUFCCMSA-O
XLogP-4.41
TPSA209.81 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 5-4.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide (CID 145288204) is N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide is NC1=N[C@@H](CN2C(=O)CCC2=O)[C@@H]2[NH+]=C(N)N[C@]23N1C[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C3(O)O.
What is the InChIKey of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is ZSGMUTKXZBZVPK-UPDUFCCMSA-O. The full InChI is InChI=1S/C21H23F3N8O6/c22-21(23,24)38-10-3-1-9(2-4-10)16(35)28-12-8-32-18(26)27-11(7-31-13(33)5-6-14(31)34)15-19(32,20(12,36)37)30-17(25)29-15/h1-4,11-12,15,36-37H,5-8H2,(H2,26,27)(H,28,35)(H3,25,29,30)/p+1/t11-,12-,15-,19-/m0/s1.
What are the key properties of N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide?
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 541.47 g/mol, XLogP of -4.41, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 145288204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).