N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide

C31H36N9O5+ — CID 164845868

About N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide

N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide (PubChem CID 164845868) has the molecular formula C31H36N9O5+ and a molecular weight of 614.69 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide
• PubChem CID: 164845868
• Molecular Formula: C31H36N9O5+
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.28
• IUPAC Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide
• SMILES: NC1=N[C@@H](CN2C(=O)CN(c3ccccc3)C2=O)[C@@H]2[NH+]=C(N)N[C@]23N1CC(NC(=O)c1cccc2c1CCC21CCC1)C3(O)O
• InChI: InChI=1S/C31H35N9O5/c32-26-36-24-21(14-39-23(41)16-38(28(39)43)17-6-2-1-3-7-17)34-27(33)40-15-22(31(44,45)30(24,40)37-26)35-25(42)19-8-4-9-20-18(19)10-13-29(20)11-5-12-29/h1-4,6-9,21-22,24,44-45H,5,10-16H2,(H2,33,34)(H,35,42)(H3,32,36,37)/p+1/t21-,22?,24-,30-/m0/s1
• InChIKey: VLKVLLWAVMKRHQ-CFLQOTKGSA-O
• XLogP: -2.62
• TPSA: 203.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	-2.62
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': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide?

The IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide (CID 164845868) is N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide.

What is the SMILES notation for N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide?

The canonical SMILES for N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide is NC1=N[C@@H](CN2C(=O)CN(c3ccccc3)C2=O)[C@@H]2[NH+]=C(N)N[C@]23N1CC(NC(=O)c1cccc2c1CCC21CCC1)C3(O)O.

What is the InChIKey of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide?

The InChIKey is VLKVLLWAVMKRHQ-CFLQOTKGSA-O. The full InChI is InChI=1S/C31H35N9O5/c32-26-36-24-21(14-39-23(41)16-38(28(39)43)17-6-2-1-3-7-17)34-27(33)40-15-22(31(44,45)30(24,40)37-26)35-25(42)19-8-4-9-20-18(19)10-13-29(20)11-5-12-29/h1-4,6-9,21-22,24,44-45H,5,10-16H2,(H2,33,34)(H,35,42)(H3,32,36,37)/p+1/t21-,22?,24-,30-/m0/s1.

What are the key properties of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide?

N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide has a molecular weight of 614.69 g/mol, XLogP of -2.62, 5 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-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-carboxamide is sourced from PubChem (CID 164845868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).