N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide

C27H30N8O5+2 — CID 153469699

About N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide

N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide (PubChem CID 153469699) has the molecular formula C27H30N8O5+2 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide
• PubChem CID: 153469699
• Molecular Formula: C27H30N8O5+2
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide
• SMILES: NC1=[NH+][C@H]2[C@H](CN3C(=O)CCC3=O)NC(N)=[N+]3CC(NC(=O)c4cccc5c4Cc4ccccc4-5)C(O)(O)[C@]23N1
• InChI: InChI=1S/C27H28N8O5/c28-24-32-22-18(11-34-20(36)8-9-21(34)37)30-25(29)35-12-19(27(39,40)26(22,35)33-24)31-23(38)16-7-3-6-15-14-5-2-1-4-13(14)10-17(15)16/h1-7,18-19,22,39-40H,8-12H2,(H6,28,29,30,31,32,33,38)/p+2/t18-,19?,22-,26-/m0/s1
• InChIKey: LMICWSVXHLWERG-FLJMSRRESA-P
• XLogP: -4.44
• TPSA: 200.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	-4.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide?

The IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide (CID 153469699) is N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide.

What is the SMILES notation for N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide?

The canonical SMILES for N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide is NC1=[NH+][C@H]2[C@H](CN3C(=O)CCC3=O)NC(N)=[N+]3CC(NC(=O)c4cccc5c4Cc4ccccc4-5)C(O)(O)[C@]23N1.

What is the InChIKey of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide?

The InChIKey is LMICWSVXHLWERG-FLJMSRRESA-P. The full InChI is InChI=1S/C27H28N8O5/c28-24-32-22-18(11-34-20(36)8-9-21(34)37)30-25(29)35-12-19(27(39,40)26(22,35)33-24)31-23(38)16-7-3-6-15-14-5-2-1-4-13(14)10-17(15)16/h1-7,18-19,22,39-40H,8-12H2,(H6,28,29,30,31,32,33,38)/p+2/t18-,19?,22-,26-/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-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide?

N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide has a molecular weight of 546.59 g/mol, XLogP of -4.44, 4 rotatable bonds, 8 hydrogen bond donors, and 9 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-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-9H-fluorene-1-carboxamide is sourced from PubChem (CID 153469699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).