N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide

C28H36N9O4+ — CID 169306445

About N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide

N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide (PubChem CID 169306445) has the molecular formula C28H36N9O4+ and a molecular weight of 562.66 g/mol. Its IUPAC name is N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide
• PubChem CID: 169306445
• Molecular Formula: C28H36N9O4+
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.29
• IUPAC Name: N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide
• SMILES: CCOc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)[C@@H](O)[C@@]34NC(N)=[NH+][C@@H]24)nc1
• InChI: InChI=1S/C28H35N9O4/c1-2-41-16-10-11-19(31-12-16)25(40)32-13-20-22-28(36-26(29)35-22)23(38)21(14-37(28)27(30)34-20)33-24(39)18-9-5-7-15-6-3-4-8-17(15)18/h5,7,9-12,20-23,38H,2-4,6,8,13-14H2,1H3,(H2,30,34)(H,32,40)(H,33,39)(H3,29,35,36)/p+1/t20-,21?,22-,23+,28-/m0/s1
• InChIKey: YPXVNQWCUWDGGY-WIKLRHDFSA-O
• XLogP: -2.68
• TPSA: 194.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide?

The IUPAC name of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide (CID 169306445) is N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide.

What is the SMILES notation for N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide?

The canonical SMILES for N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide is CCOc1ccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)[C@@H](O)[C@@]34NC(N)=[NH+][C@@H]24)nc1.

What is the InChIKey of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide?

The InChIKey is YPXVNQWCUWDGGY-WIKLRHDFSA-O. The full InChI is InChI=1S/C28H35N9O4/c1-2-41-16-10-11-19(31-12-16)25(40)32-13-20-22-28(36-26(29)35-22)23(38)21(14-37(28)27(30)34-20)33-24(39)18-9-5-7-15-6-3-4-8-17(15)18/h5,7,9-12,20-23,38H,2-4,6,8,13-14H2,1H3,(H2,30,34)(H,32,40)(H,33,39)(H3,29,35,36)/p+1/t20-,21?,22-,23+,28-/m0/s1.

What are the key properties of N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide?

N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide has a molecular weight of 562.66 g/mol, XLogP of -2.68, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,10R,10aS)-2,6-diamino-10-hydroxy-9-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-ethoxypyridine-2-carboxamide is sourced from PubChem (CID 169306445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).