potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate

C98H114B3F4KN28O34 — CID 164953686

About potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate

potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate (PubChem CID 164953686) has the molecular formula C98H114B3F4KN28O34 and a molecular weight of 2374.68 g/mol. Its IUPAC name is potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate.

Molecular Properties

• Compound Name: potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate
• PubChem CID: 164953686
• Molecular Formula: C98H114B3F4KN28O34
• Molecular Weight: 2374.68 g/mol
• Exact Mass: 2373.79
• IUPAC Name: potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate
• SMILES: C.COB(OC)OC.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CC(CO)(CO)CO)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CC45COB(OC4)OC5)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CC45COB(OC4)OC5)C(=O)O)cc3)nc2c(=O)[nH]1.[18F-].[K+]
• InChI: InChI=1S/2C24H26BN7O8.C24H29N7O8.C22H20F3N7O7.C3H9BO3.CH4.FH.K/c2*26-23-31-19-18(21(35)32-23)29-15(9-28-19)8-27-14-3-1-13(2-4-14)20(34)30-17(22(36)37)6-5-16(33)7-24-10-38-25(39-11-24)40-12-24;25-23-30-19-18(21(37)31-23)28-15(9-27-19)8-26-14-3-1-13(2-4-14)20(36)29-17(22(38)39)6-5-16(35)7-24(10-32,11-33)12-34;1-39-19(37)13(6-7-14(33)34)29-17(35)10-2-4-12(5-3-10)32(20(38)22(23,24)25)9-11-8-27-16-15(28-11)18(36)31-21(26)30-16;1-5-4(6-2)7-3;;;/h2*1-4,9,17,27H,5-8,10-12H2,(H,30,34)(H,36,37)(H3,26,28,31,32,35);1-4,9,17,26,32-34H,5-8,10-12H2,(H,29,36)(H,38,39)(H3,25,27,30,31,37);2-5,8,13H,6-7,9H2,1H3,(H,29,35)(H,33,34)(H3,26,27,30,31,36);1-3H3;1H4;1H;/q;;;;;;;+1/p-1/t3*17-;13-;;;;/m0000..../s1/i;;;;;;1-1
• InChIKey: SZVXAHUPGATMNU-SFQRXSCTSA-M
• XLogP: -6.37
• TPSA: 933.47 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 49
• Rotatable Bonds: 48
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2374.68
LogP ≤ 5	-6.37
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate?

The IUPAC name of potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate (CID 164953686) is potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate.

What is the SMILES notation for potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate?

The canonical SMILES for potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate is C.COB(OC)OC.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CC(CO)(CO)CO)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CC45COB(OC4)OC5)C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CC45COB(OC4)OC5)C(=O)O)cc3)nc2c(=O)[nH]1.[18F-].[K+].

What is the InChIKey of potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate?

The InChIKey is SZVXAHUPGATMNU-SFQRXSCTSA-M. The full InChI is InChI=1S/2C24H26BN7O8.C24H29N7O8.C22H20F3N7O7.C3H9BO3.CH4.FH.K/c2*26-23-31-19-18(21(35)32-23)29-15(9-28-19)8-27-14-3-1-13(2-4-14)20(34)30-17(22(36)37)6-5-16(33)7-24-10-38-25(39-11-24)40-12-24;25-23-30-19-18(21(37)31-23)28-15(9-27-19)8-26-14-3-1-13(2-4-14)20(36)29-17(22(38)39)6-5-16(35)7-24(10-32,11-33)12-34;1-39-19(37)13(6-7-14(33)34)29-17(35)10-2-4-12(5-3-10)32(20(38)22(23,24)25)9-11-8-27-16-15(28-11)18(36)31-21(26)30-16;1-5-4(6-2)7-3;;;/h2*1-4,9,17,27H,5-8,10-12H2,(H,30,34)(H,36,37)(H3,26,28,31,32,35);1-4,9,17,26,32-34H,5-8,10-12H2,(H,29,36)(H,38,39)(H3,25,27,30,31,37);2-5,8,13H,6-7,9H2,1H3,(H,29,35)(H,33,34)(H3,26,27,30,31,36);1-3H3;1H4;1H;/q;;;;;;;+1/p-1/t3*17-;13-;;;;/m0000..../s1/i;;;;;;1-1;.

What are the key properties of potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate?

potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate has a molecular weight of 2374.68 g/mol, XLogP of -6.37, 48 rotatable bonds, 22 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate is sourced from PubChem (CID 164953686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).