hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride

C33H45Cl2N10O10+ — CID 158066428

About hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride

hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride (PubChem CID 158066428) has the molecular formula C33H45Cl2N10O10+ and a molecular weight of 812.69 g/mol. Its IUPAC name is hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride
• PubChem CID: 158066428
• Molecular Formula: C33H45Cl2N10O10+
• Molecular Weight: 812.69 g/mol
• Exact Mass: 811.27
• IUPAC Name: hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride
• SMILES: Cc1cc(C)c(O)c(C(CC(=O)O)NC(=O)CNC(=O)c2ccnc(NC3=NCC(O)CN3)c2)c1.Cl.Cl.O.O=C(O)c1ccnc(NC2=NCC(O)CN2)c1.[H+]
• InChI: InChI=1S/C23H28N6O6.C10H12N4O3.2ClH.H2O/c1-12-5-13(2)21(34)16(6-12)17(8-20(32)33)28-19(31)11-25-22(35)14-3-4-24-18(7-14)29-23-26-9-15(30)10-27-23;15-7-4-12-10(13-5-7)14-8-3-6(9(16)17)1-2-11-8;;;/h3-7,15,17,30,34H,8-11H2,1-2H3,(H,25,35)(H,28,31)(H,32,33)(H2,24,26,27,29);1-3,7,15H,4-5H2,(H,16,17)(H2,11,12,13,14);2*1H;1H2/p+1
• InChIKey: REJGCTCADUGEQZ-UHFFFAOYSA-O
• XLogP: -0.16
• TPSA: 323.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.69
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride?

The IUPAC name of hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride (CID 158066428) is hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride.

What is the SMILES notation for hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride?

The canonical SMILES for hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride is Cc1cc(C)c(O)c(C(CC(=O)O)NC(=O)CNC(=O)c2ccnc(NC3=NCC(O)CN3)c2)c1.Cl.Cl.O.O=C(O)c1ccnc(NC2=NCC(O)CN2)c1.[H+].

What is the InChIKey of hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride?

The InChIKey is REJGCTCADUGEQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N6O6.C10H12N4O3.2ClH.H2O/c1-12-5-13(2)21(34)16(6-12)17(8-20(32)33)28-19(31)11-25-22(35)14-3-4-24-18(7-14)29-23-26-9-15(30)10-27-23;15-7-4-12-10(13-5-7)14-8-3-6(9(16)17)1-2-11-8;;;/h3-7,15,17,30,34H,8-11H2,1-2H3,(H,25,35)(H,28,31)(H,32,33)(H2,24,26,27,29);1-3,7,15H,4-5H2,(H,16,17)(H2,11,12,13,14);2*1H;1H2/p+1.

What are the key properties of hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride?

hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride has a molecular weight of 812.69 g/mol, XLogP of -0.16, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for hydron;3-(2-hydroxy-3,5-dimethylphenyl)-3-[[2-[[2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carbonyl]amino]acetyl]amino]propanoic acid;2-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-4-carboxylic acid;hydrate;dihydrochloride is sourced from PubChem (CID 158066428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).