N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C25H34N9O5+ — CID 140804533

About N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 140804533) has the molecular formula C25H34N9O5+ and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
• PubChem CID: 140804533
• Molecular Formula: C25H34N9O5+
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.27
• IUPAC Name: N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
• SMILES: CN1CC(=O)N(C[C@@H]2N=C(N)N3C[C@H](N(C)C(=O)c4cccc5c4CCCC5)C(O)(O)[C@@]34NC(N)=[NH+][C@@H]24)C1=O
• InChI: InChI=1S/C25H33N9O5/c1-31-12-18(35)33(23(31)37)10-16-19-24(30-21(26)29-19)25(38,39)17(11-34(24)22(27)28-16)32(2)20(36)15-9-5-7-13-6-3-4-8-14(13)15/h5,7,9,16-17,19,38-39H,3-4,6,8,10-12H2,1-2H3,(H2,27,28)(H3,26,29,30)/p+1/t16-,17-,19-,24-/m0/s1
• InChIKey: YQHNZEATUFDBIG-ANEIOGAWSA-O
• XLogP: -4.34
• TPSA: 195.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	-4.34
H-Bond Donors ≤ 5	6
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,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?

The IUPAC name of N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 140804533) is N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

What is the SMILES notation for N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?

The canonical SMILES for N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is CN1CC(=O)N(C[C@@H]2N=C(N)N3C[C@H](N(C)C(=O)c4cccc5c4CCCC5)C(O)(O)[C@@]34NC(N)=[NH+][C@@H]24)C1=O.

What is the InChIKey of N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?

The InChIKey is YQHNZEATUFDBIG-ANEIOGAWSA-O. The full InChI is InChI=1S/C25H33N9O5/c1-31-12-18(35)33(23(31)37)10-16-19-24(30-21(26)29-19)25(38,39)17(11-34(24)22(27)28-16)32(2)20(36)15-9-5-7-13-6-3-4-8-14(13)15/h5,7,9,16-17,19,38-39H,3-4,6,8,10-12H2,1-2H3,(H2,27,28)(H3,26,29,30)/p+1/t16-,17-,19-,24-/m0/s1.

What are the key properties of N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?

N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 540.61 g/mol, XLogP of -4.34, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 140804533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).