N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide

C28H36N9O6+ — CID 162693880

About N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide

N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide (PubChem CID 162693880) has the molecular formula C28H36N9O6+ and a molecular weight of 594.65 g/mol. Its IUPAC name is N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide
• PubChem CID: 162693880
• Molecular Formula: C28H36N9O6+
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.28
• IUPAC Name: N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide
• SMILES: COc1cccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)C34NC(N)=[NH+]C24)n1
• InChI: InChI=1S/C28H35N9O6/c1-26(2)10-11-43-20-14(6-4-7-15(20)26)22(38)34-18-13-37-25(30)33-17(21-27(37,28(18,40)41)36-24(29)35-21)12-31-23(39)16-8-5-9-19(32-16)42-3/h4-9,17-18,21,40-41H,10-13H2,1-3H3,(H2,30,33)(H,31,39)(H,34,38)(H3,29,35,36)/p+1/t17-,18?,21?,27?/m0/s1
• InChIKey: KNTKHIBFEYQJQC-ZCXPMMKJSA-O
• XLogP: -3.56
• TPSA: 223.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide?

The IUPAC name of N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide (CID 162693880) is N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide is COc1cccc(C(=O)NC[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)C34NC(N)=[NH+]C24)n1.

What is the InChIKey of N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide?

The InChIKey is KNTKHIBFEYQJQC-ZCXPMMKJSA-O. The full InChI is InChI=1S/C28H35N9O6/c1-26(2)10-11-43-20-14(6-4-7-15(20)26)22(38)34-18-13-37-25(30)33-17(21-27(37,28(18,40)41)36-24(29)35-21)12-31-23(39)16-8-5-9-19(32-16)42-3/h4-9,17-18,21,40-41H,10-13H2,1-3H3,(H2,30,33)(H,31,39)(H,34,38)(H3,29,35,36)/p+1/t17-,18?,21?,27?/m0/s1.

What are the key properties of N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide?

N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide has a molecular weight of 594.65 g/mol, XLogP of -3.56, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-6-methoxypyridine-2-carboxamide is sourced from PubChem (CID 162693880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).