N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide

C23H26F3N7O6 — CID 130343790

IUPACN-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESC=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4cccc(OCC(F)(F)F)c4)C(O)(O)[C@]23N1
InChIInChI=1S/C23H26F3N7O6/c1-11-28-18-14(8-32-16(34)5-6-17(32)35)29-20(27)33-9-15(23(37,38)22(18,33)31-11)30-19(36)12-3-2-4-13(7-12)39-10-21(24,25)26/h2-4,7,14-15,18,28,31,37-38H,1,5-6,8-10H2,(H2,27,29)(H,30,36)/t14-,15-,18-,22-/m0/s1
InChIKeyXEGDLRPVEMWUAV-FEHLYQECSA-N
MW553.50 g/mol
LogP-1.70
Rot. Bonds6

About N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide

N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 130343790) has the molecular formula C23H26F3N7O6 and a molecular weight of 553.50 g/mol. Its IUPAC name is N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide
PubChem CID130343790
Molecular FormulaC23H26F3N7O6
Molecular Weight553.50 g/mol
Exact Mass553.19
IUPAC NameN-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESC=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4cccc(OCC(F)(F)F)c4)C(O)(O)[C@]23N1
InChIInChI=1S/C23H26F3N7O6/c1-11-28-18-14(8-32-16(34)5-6-17(32)35)29-20(27)33-9-15(23(37,38)22(18,33)31-11)30-19(36)12-3-2-4-13(7-12)39-10-21(24,25)26/h2-4,7,14-15,18,28,31,37-38H,1,5-6,8-10H2,(H2,27,29)(H,30,36)/t14-,15-,18-,22-/m0/s1
InChIKeyXEGDLRPVEMWUAV-FEHLYQECSA-N
XLogP-1.70
TPSA181.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
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)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide (CID 130343790) is N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide is C=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3C[C@H](NC(=O)c4cccc(OCC(F)(F)F)c4)C(O)(O)[C@]23N1.
What is the InChIKey of N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is XEGDLRPVEMWUAV-FEHLYQECSA-N. The full InChI is InChI=1S/C23H26F3N7O6/c1-11-28-18-14(8-32-16(34)5-6-17(32)35)29-20(27)33-9-15(23(37,38)22(18,33)31-11)30-19(36)12-3-2-4-13(7-12)39-10-21(24,25)26/h2-4,7,14-15,18,28,31,37-38H,1,5-6,8-10H2,(H2,27,29)(H,30,36)/t14-,15-,18-,22-/m0/s1.
What are the key properties of N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 553.50 g/mol, XLogP of -1.70, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,9S,10aS)-6-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 130343790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).