N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide

C27H35N8O5+ — CID 164845873

About N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide

N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide (PubChem CID 164845873) has the molecular formula C27H35N8O5+ and a molecular weight of 551.63 g/mol. Its IUPAC name is N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide
• PubChem CID: 164845873
• Molecular Formula: C27H35N8O5+
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.27
• IUPAC Name: N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide
• SMILES: NC1=N[C@@H](CN2C(=O)CCC2=O)C2[NH+]=C(N)NC23N1CC(NC(=O)c1cccc2c1CCCC21CCC1)C3(O)O
• InChI: InChI=1S/C27H34N8O5/c28-23-32-21-17(12-34-19(36)7-8-20(34)37)30-24(29)35-13-18(27(39,40)26(21,35)33-23)31-22(38)15-4-1-6-16-14(15)5-2-9-25(16)10-3-11-25/h1,4,6,17-18,21,39-40H,2-3,5,7-13H2,(H2,29,30)(H,31,38)(H3,28,32,33)/p+1/t17-,18?,21?,26?/m0/s1
• InChIKey: NSTNBPFTOFXFOT-AGOATTQJSA-O
• XLogP: -3.55
• TPSA: 200.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	-3.55
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)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide?

The IUPAC name of N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide (CID 164845873) is N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide.

What is the SMILES notation for N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide?

The canonical SMILES for N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide is NC1=N[C@@H](CN2C(=O)CCC2=O)C2[NH+]=C(N)NC23N1CC(NC(=O)c1cccc2c1CCCC21CCC1)C3(O)O.

What is the InChIKey of N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide?

The InChIKey is NSTNBPFTOFXFOT-AGOATTQJSA-O. The full InChI is InChI=1S/C27H34N8O5/c28-23-32-21-17(12-34-19(36)7-8-20(34)37)30-24(29)35-13-18(27(39,40)26(21,35)33-23)31-22(38)15-4-1-6-16-14(15)5-2-9-25(16)10-3-11-25/h1,4,6,17-18,21,39-40H,2-3,5,7-13H2,(H2,29,30)(H,31,38)(H3,28,32,33)/p+1/t17-,18?,21?,26?/m0/s1.

What are the key properties of N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide?

N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide has a molecular weight of 551.63 g/mol, XLogP of -3.55, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S)-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]spiro[7,8-dihydro-6H-naphthalene-5,1'-cyclobutane]-1-carboxamide is sourced from PubChem (CID 164845873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).