N-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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

C27H36N9O6+ — CID 153469510

About N-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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 153469510) has the molecular formula C27H36N9O6+ and a molecular weight of 582.64 g/mol. Its IUPAC name is N-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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: 153469510
• Molecular Formula: C27H36N9O6+
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.28
• IUPAC Name: N-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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: CC1(C)CCOc2c(C(=O)NC3C[N+]4=C(N)N[C@@H](CN5C(=O)CN(C6CC6)C5=O)C5N=C(N)NC54C3(O)O)cccc21
• InChI: InChI=1S/C27H35N9O6/c1-25(2)8-9-42-19-14(4-3-5-15(19)25)21(38)31-17-11-36-23(29)30-16(20-26(36,27(17,40)41)33-22(28)32-20)10-35-18(37)12-34(24(35)39)13-6-7-13/h3-5,13,16-17,20,40-41H,6-12H2,1-2H3,(H6,28,29,30,31,32,33,38)/p+1/t16-,17?,20?,26?/m0/s1
• InChIKey: GTZMALYOCJLCDO-HTGISHANSA-O
• XLogP: -2.75
• TPSA: 210.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	-2.75
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-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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 153469510) is N-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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 CC1(C)CCOc2c(C(=O)NC3C[N+]4=C(N)N[C@@H](CN5C(=O)CN(C6CC6)C5=O)C5N=C(N)NC54C3(O)O)cccc21.

What is the InChIKey of N-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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 GTZMALYOCJLCDO-HTGISHANSA-O. The full InChI is InChI=1S/C27H35N9O6/c1-25(2)8-9-42-19-14(4-3-5-15(19)25)21(38)31-17-11-36-23(29)30-16(20-26(36,27(17,40)41)33-22(28)32-20)10-35-18(37)12-34(24(35)39)13-6-7-13/h3-5,13,16-17,20,40-41H,6-12H2,1-2H3,(H6,28,29,30,31,32,33,38)/p+1/t16-,17?,20?,26?/m0/s1.

What are the key properties of N-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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 582.64 g/mol, XLogP of -2.75, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-2,6-diamino-4-[(3-cyclopropyl-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 153469510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).