N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide

C22H26F3N8O6+ — CID 153469541

About N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide

N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 153469541) has the molecular formula C22H26F3N8O6+ and a molecular weight of 555.49 g/mol. Its IUPAC name is N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide
• PubChem CID: 153469541
• Molecular Formula: C22H26F3N8O6+
• Molecular Weight: 555.49 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide
• SMILES: COc1cc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H25F3N8O6/c1-39-11-5-9(4-10(6-11)22(23,24)25)17(36)29-13-8-33-19(27)28-12(7-32-14(34)2-3-15(32)35)16-20(33,21(13,37)38)31-18(26)30-16/h4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31)/p+1/t12-,13?,16-,20-/m0/s1
• InChIKey: BXGIWSHGDUZPEZ-GHVISQNWSA-O
• XLogP: -4.28
• TPSA: 209.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	7
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-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide (CID 153469541) is N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide is COc1cc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide?

The InChIKey is BXGIWSHGDUZPEZ-GHVISQNWSA-O. The full InChI is InChI=1S/C22H25F3N8O6/c1-39-11-5-9(4-10(6-11)22(23,24)25)17(36)29-13-8-33-19(27)28-12(7-32-14(34)2-3-15(32)35)16-20(33,21(13,37)38)31-18(26)30-16/h4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31)/p+1/t12-,13?,16-,20-/m0/s1.

What are the key properties of N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide?

N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 555.49 g/mol, XLogP of -4.28, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,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]-3-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 153469541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).