3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+)

C22H25N6O7Y+2 — CID 54698709

About 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+)

3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+) (PubChem CID 54698709) has the molecular formula C22H25N6O7Y+2 and a molecular weight of 574.38 g/mol. Its IUPAC name is 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+).

Molecular Properties

• Compound Name: 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+)
• PubChem CID: 54698709
• Molecular Formula: C22H25N6O7Y+2
• Molecular Weight: 574.38 g/mol
• Exact Mass: 574.08
• IUPAC Name: 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+)
• SMILES: Cc1c[c-]cc(C(CC(=O)O)NC(=O)CNC(=O)c2cncc(NC3=NCC(O)(O)CN3)c2)c1O.[Y+3]
• InChI: InChI=1S/C22H25N6O7.Y/c1-12-3-2-4-15(19(12)32)16(6-18(30)31)28-17(29)9-24-20(33)13-5-14(8-23-7-13)27-21-25-10-22(34,35)11-26-21;/h3-5,7-8,16,32,34-35H,6,9-11H2,1H3,(H,24,33)(H,28,29)(H,30,31)(H2,25,26,27);/q-1;+3
• InChIKey: LNYOJYHSNBOJQJ-UHFFFAOYSA-N
• XLogP: -0.99
• TPSA: 205.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.38
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+)?

The IUPAC name of 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+) (CID 54698709) is 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+).

What is the SMILES notation for 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+)?

The canonical SMILES for 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+) is Cc1c[c-]cc(C(CC(=O)O)NC(=O)CNC(=O)c2cncc(NC3=NCC(O)(O)CN3)c2)c1O.[Y+3].

What is the InChIKey of 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+)?

The InChIKey is LNYOJYHSNBOJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N6O7.Y/c1-12-3-2-4-15(19(12)32)16(6-18(30)31)28-17(29)9-24-20(33)13-5-14(8-23-7-13)27-21-25-10-22(34,35)11-26-21;/h3-5,7-8,16,32,34-35H,6,9-11H2,1H3,(H,24,33)(H,28,29)(H,30,31)(H2,25,26,27);/q-1;+3.

What are the key properties of 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+)?

3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+) has a molecular weight of 574.38 g/mol, XLogP of -0.99, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[5-[(5,5-dihydroxy-4,6-dihydro-1H-pyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]-3-(2-hydroxy-3-methylbenzene-5-id-1-yl)propanoic acid;yttrium(3+) is sourced from PubChem (CID 54698709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).