N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide

C28H33N9O5+2 — CID 153469621

About N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide

N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide (PubChem CID 153469621) has the molecular formula C28H33N9O5+2 and a molecular weight of 575.63 g/mol. Its IUPAC name is N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide
• PubChem CID: 153469621
• Molecular Formula: C28H33N9O5+2
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.26
• IUPAC Name: N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide
• SMILES: NC1=[NH+]C2[C@H](CN3C(=O)CN(c4ccccc4)C3=O)NC(N)=[N+]3CC(NC(=O)c4cccc5c4CCC5)C(O)(O)C23N1
• InChI: InChI=1S/C28H31N9O5/c29-24-33-22-19(12-36-21(38)14-35(26(36)40)16-8-2-1-3-9-16)31-25(30)37-13-20(28(41,42)27(22,37)34-24)32-23(39)18-11-5-7-15-6-4-10-17(15)18/h1-3,5,7-9,11,19-20,22,41-42H,4,6,10,12-14H2,(H6,29,30,31,32,33,34,39)/p+2/t19-,20?,22?,27?/m0/s1
• InChIKey: GSCHUJZNRFZOSD-AAJAHUAHSA-P
• XLogP: -4.20
• TPSA: 203.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide?

The IUPAC name of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide (CID 153469621) is N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide.

What is the SMILES notation for N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide?

The canonical SMILES for N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide is NC1=[NH+]C2[C@H](CN3C(=O)CN(c4ccccc4)C3=O)NC(N)=[N+]3CC(NC(=O)c4cccc5c4CCC5)C(O)(O)C23N1.

What is the InChIKey of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide?

The InChIKey is GSCHUJZNRFZOSD-AAJAHUAHSA-P. The full InChI is InChI=1S/C28H31N9O5/c29-24-33-22-19(12-36-21(38)14-35(26(36)40)16-8-2-1-3-9-16)31-25(30)37-13-20(28(41,42)27(22,37)34-24)32-23(39)18-11-5-7-15-6-4-10-17(15)18/h1-3,5,7-9,11,19-20,22,41-42H,4,6,10,12-14H2,(H6,29,30,31,32,33,34,39)/p+2/t19-,20?,22?,27?/m0/s1.

What are the key properties of N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide?

N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide has a molecular weight of 575.63 g/mol, XLogP of -4.20, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,3-dihydro-1H-indene-4-carboxamide is sourced from PubChem (CID 153469621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).