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-methylpyridine-2-carboxamide

C27H34N9O3+ — CID 169306567

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-methylpyridine-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-methylpyridine-2-carboxamide (PubChem CID 169306567) has the molecular formula C27H34N9O3+ and a molecular weight of 532.63 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-methylpyridine-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-methylpyridine-2-carboxamide
• PubChem CID: 169306567
• Molecular Formula: C27H34N9O3+
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.28
• 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-methylpyridine-2-carboxamide
• SMILES: Cc1ccc(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/C27H33N9O3/c1-14-9-10-18(30-11-14)24(39)31-12-19-21-27(35-25(28)34-21)22(37)20(13-36(27)26(29)33-19)32-23(38)17-8-4-6-15-5-2-3-7-16(15)17/h4,6,8-11,19-22,37H,2-3,5,7,12-13H2,1H3,(H2,29,33)(H,31,39)(H,32,38)(H3,28,34,35)/p+1/t19-,20?,21-,22+,27-/m0/s1
• InChIKey: ISVXFOZSBOICIV-ADHLPCSWSA-O
• XLogP: -2.77
• TPSA: 184.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-methylpyridine-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-methylpyridine-2-carboxamide (CID 169306567) 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-methylpyridine-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-methylpyridine-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-methylpyridine-2-carboxamide is Cc1ccc(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-methylpyridine-2-carboxamide?

The InChIKey is ISVXFOZSBOICIV-ADHLPCSWSA-O. The full InChI is InChI=1S/C27H33N9O3/c1-14-9-10-18(30-11-14)24(39)31-12-19-21-27(35-25(28)34-21)22(37)20(13-36(27)26(29)33-19)32-23(38)17-8-4-6-15-5-2-3-7-16(15)17/h4,6,8-11,19-22,37H,2-3,5,7,12-13H2,1H3,(H2,29,33)(H,31,39)(H,32,38)(H3,28,34,35)/p+1/t19-,20?,21-,22+,27-/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-methylpyridine-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-methylpyridine-2-carboxamide has a molecular weight of 532.63 g/mol, XLogP of -2.77, 5 rotatable bonds, 7 hydrogen bond donors, and 9 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-methylpyridine-2-carboxamide is sourced from PubChem (CID 169306567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).