N-[(3aS,4S,10aS)-2,6-diamino-4-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

C28H40N9O6+ — CID 161306993

About N-[(3aS,4S,10aS)-2,6-diamino-4-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide

N-[(3aS,4S,10aS)-2,6-diamino-4-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (PubChem CID 161306993) has the molecular formula C28H40N9O6+ and a molecular weight of 598.69 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-4-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• PubChem CID: 161306993
• Molecular Formula: C28H40N9O6+
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.31
• IUPAC Name: N-[(3aS,4S,10aS)-2,6-diamino-4-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
• SMILES: CCCCN1CC(=O)N(C[C@@H]2NC(N)=[N+]3CC(NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O
• InChI: InChI=1S/C28H39N9O6/c1-4-5-10-35-14-19(38)36(25(35)40)12-17-21-27(34-23(29)33-21)28(41,42)18(13-37(27)24(30)31-17)32-22(39)15-7-6-8-16-20(15)43-11-9-26(16,2)3/h6-8,17-18,21,41-42H,4-5,9-14H2,1-3H3,(H6,29,30,31,32,33,34,39)/p+1/t17-,18?,21-,27-/m0/s1
• InChIKey: WMOFXKJUURHIMC-IFDQUXPWSA-O
• XLogP: -2.11
• TPSA: 210.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide?

The IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide (CID 161306993) is N-[(3aS,4S,10aS)-2,6-diamino-4-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide.

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

The canonical SMILES for N-[(3aS,4S,10aS)-2,6-diamino-4-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is CCCCN1CC(=O)N(C[C@@H]2NC(N)=[N+]3CC(NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O.

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

The InChIKey is WMOFXKJUURHIMC-IFDQUXPWSA-O. The full InChI is InChI=1S/C28H39N9O6/c1-4-5-10-35-14-19(38)36(25(35)40)12-17-21-27(34-23(29)33-21)28(41,42)18(13-37(27)24(30)31-17)32-22(39)15-7-6-8-16-20(15)43-11-9-26(16,2)3/h6-8,17-18,21,41-42H,4-5,9-14H2,1-3H3,(H6,29,30,31,32,33,34,39)/p+1/t17-,18?,21-,27-/m0/s1.

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

N-[(3aS,4S,10aS)-2,6-diamino-4-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide has a molecular weight of 598.69 g/mol, XLogP of -2.11, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,10aS)-2,6-diamino-4-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 161306993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).