5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate

C43H45ClN14O13 — CID 159374838

About 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate

5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate (PubChem CID 159374838) has the molecular formula C43H45ClN14O13 and a molecular weight of 1001.37 g/mol. Its IUPAC name is 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate
• PubChem CID: 159374838
• Molecular Formula: C43H45ClN14O13
• Molecular Weight: 1001.37 g/mol
• Exact Mass: 1000.30
• IUPAC Name: 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(N)cn1.COC(=O)c1ccc(NC(=O)CCl)cn1.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)O)nc1.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)OC)nc1
• InChI: InChI=1S/C14H15N5O4.C13H13N5O4.C9H9ClN2O3.C7H8N2O2/c1-23-14(22)9-3-2-7(6-17-9)18-12(21)4-8-10(20)5-11(15)19-13(8)16;14-10-4-9(19)7(12(15)18-10)3-11(20)17-6-1-2-8(13(21)22)16-5-6;1-15-9(14)7-3-2-6(5-11-7)12-8(13)4-10;1-11-7(10)6-3-2-5(8)4-9-6/h2-3,6,20H,4-5H2,1H3,(H,18,21)(H3,15,16,19);1-2,5,19H,3-4H2,(H,17,20)(H,21,22)(H3,14,15,18);2-3,5H,4H2,1H3,(H,12,13);2-4H,8H2,1H3
• InChIKey: IRVURHMTTWBQGO-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 446.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.37
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate?

The IUPAC name of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate (CID 159374838) is 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate.

What is the SMILES notation for 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate?

The canonical SMILES for 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate is COC(=O)c1ccc(N)cn1.COC(=O)c1ccc(NC(=O)CCl)cn1.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)O)nc1.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)OC)nc1.

What is the InChIKey of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate?

The InChIKey is IRVURHMTTWBQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4.C13H13N5O4.C9H9ClN2O3.C7H8N2O2/c1-23-14(22)9-3-2-7(6-17-9)18-12(21)4-8-10(20)5-11(15)19-13(8)16;14-10-4-9(19)7(12(15)18-10)3-11(20)17-6-1-2-8(13(21)22)16-5-6;1-15-9(14)7-3-2-6(5-11-7)12-8(13)4-10;1-11-7(10)6-3-2-5(8)4-9-6/h2-3,6,20H,4-5H2,1H3,(H,18,21)(H3,15,16,19);1-2,5,19H,3-4H2,(H,17,20)(H,21,22)(H3,14,15,18);2-3,5H,4H2,1H3,(H,12,13);2-4H,8H2,1H3.

What are the key properties of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate?

5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate has a molecular weight of 1001.37 g/mol, XLogP of 2.90, 12 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 159374838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).