(3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid

C20H26N7O5+ — CID 153469339

About (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid

(3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid (PubChem CID 153469339) has the molecular formula C20H26N7O5+ and a molecular weight of 444.47 g/mol. Its IUPAC name is (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid.

Molecular Properties

• Compound Name: (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid
• PubChem CID: 153469339
• Molecular Formula: C20H26N7O5+
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.20
• IUPAC Name: (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid
• SMILES: NC1=N[C@H]2C(C(=O)O)NC(N)=[N+]3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1
• InChI: InChI=1S/C20H25N7O5/c21-17-25-14-13(16(29)30)24-18(22)27-8-12(20(31,32)19(14,27)26-17)23-15(28)11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7,12-14,31-32H,1-2,4,6,8H2,(H7,21,22,23,24,25,26,28,29,30)/p+1/t12-,13?,14-,19-/m0/s1
• InChIKey: UKTSUUWTDMWVDH-JINVZLEWSA-O
• XLogP: -3.28
• TPSA: 198.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	-3.28
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid?

The IUPAC name of (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid (CID 153469339) is (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid.

What is the SMILES notation for (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid?

The canonical SMILES for (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid is NC1=N[C@H]2C(C(=O)O)NC(N)=[N+]3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1.

What is the InChIKey of (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid?

The InChIKey is UKTSUUWTDMWVDH-JINVZLEWSA-O. The full InChI is InChI=1S/C20H25N7O5/c21-17-25-14-13(16(29)30)24-18(22)27-8-12(20(31,32)19(14,27)26-17)23-15(28)11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7,12-14,31-32H,1-2,4,6,8H2,(H7,21,22,23,24,25,26,28,29,30)/p+1/t12-,13?,14-,19-/m0/s1.

What are the key properties of (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid?

(3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid has a molecular weight of 444.47 g/mol, XLogP of -3.28, 3 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-carboxylic acid is sourced from PubChem (CID 153469339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).