N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide

C28H36N9O4+ — CID 169306502

About N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide

N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide (PubChem CID 169306502) has the molecular formula C28H36N9O4+ and a molecular weight of 562.66 g/mol. Its IUPAC name is N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-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)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide
• PubChem CID: 169306502
• Molecular Formula: C28H36N9O4+
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.29
• IUPAC Name: N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-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)c4cccc5c4OCCC5(C)C)[C@@H](O)C34NC(N)=[NH+]C24)nc1
• InChI: InChI=1S/C28H35N9O4/c1-14-7-8-17(31-11-14)24(40)32-12-18-21-28(36-25(29)35-21)22(38)19(13-37(28)26(30)34-18)33-23(39)15-5-4-6-16-20(15)41-10-9-27(16,2)3/h4-8,11,18-19,21-22,38H,9-10,12-13H2,1-3H3,(H2,30,34)(H,32,40)(H,33,39)(H3,29,35,36)/p+1/t18-,19?,21?,22+,28?/m0/s1
• InChIKey: XLBMTNOECRTHOQ-ZFYBTHJKSA-O
• XLogP: -2.58
• TPSA: 194.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-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)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide (CID 169306502) is N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-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)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-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)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-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)c4cccc5c4OCCC5(C)C)[C@@H](O)C34NC(N)=[NH+]C24)nc1.

What is the InChIKey of N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-5-methylpyridine-2-carboxamide?

The InChIKey is XLBMTNOECRTHOQ-ZFYBTHJKSA-O. The full InChI is InChI=1S/C28H35N9O4/c1-14-7-8-17(31-11-14)24(40)32-12-18-21-28(36-25(29)35-21)22(38)19(13-37(28)26(30)34-18)33-23(39)15-5-4-6-16-20(15)41-10-9-27(16,2)3/h4-8,11,18-19,21-22,38H,9-10,12-13H2,1-3H3,(H2,30,34)(H,32,40)(H,33,39)(H3,29,35,36)/p+1/t18-,19?,21?,22+,28?/m0/s1.

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

N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-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 562.66 g/mol, XLogP of -2.58, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-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 169306502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).