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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide

C24H29F2N8O5+ — CID 164845812

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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide

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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide (PubChem CID 164845812) has the molecular formula C24H29F2N8O5+ and a molecular weight of 547.54 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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide.

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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide
• PubChem CID: 164845812
• Molecular Formula: C24H29F2N8O5+
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.22
• 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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide
• SMILES: NC1=N[C@@H](CN2C(=O)CCC2=O)[C@@H]2[NH+]=C(N)N[C@]23N1CC(NC(=O)c1cccc2c1C(F)(F)CCC2)C3(O)O
• InChI: InChI=1S/C24H28F2N8O5/c25-22(26)8-2-4-11-3-1-5-12(17(11)22)19(37)30-14-10-34-21(28)29-13(9-33-15(35)6-7-16(33)36)18-23(34,24(14,38)39)32-20(27)31-18/h1,3,5,13-14,18,38-39H,2,4,6-10H2,(H2,28,29)(H,30,37)(H3,27,31,32)/p+1/t13-,14?,18-,23-/m0/s1
• InChIKey: QQYRSAXOBYYYHK-VFUPORSQSA-O
• XLogP: -3.88
• TPSA: 200.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide?

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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide (CID 164845812) 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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-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-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide?

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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide is NC1=N[C@@H](CN2C(=O)CCC2=O)[C@@H]2[NH+]=C(N)N[C@]23N1CC(NC(=O)c1cccc2c1C(F)(F)CCC2)C3(O)O.

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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide?

The InChIKey is QQYRSAXOBYYYHK-VFUPORSQSA-O. The full InChI is InChI=1S/C24H28F2N8O5/c25-22(26)8-2-4-11-3-1-5-12(17(11)22)19(37)30-14-10-34-21(28)29-13(9-33-15(35)6-7-16(33)36)18-23(34,24(14,38)39)32-20(27)31-18/h1,3,5,13-14,18,38-39H,2,4,6-10H2,(H2,28,29)(H,30,37)(H3,27,31,32)/p+1/t13-,14?,18-,23-/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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide?

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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide has a molecular weight of 547.54 g/mol, XLogP of -3.88, 4 rotatable bonds, 7 hydrogen bond donors, and 10 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]-8,8-difluoro-6,7-dihydro-5H-naphthalene-1-carboxamide is sourced from PubChem (CID 164845812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).