lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate

C110H113BCl3I4LiN27O19P — CID 161388814

About lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate

lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate (PubChem CID 161388814) has the molecular formula C110H113BCl3I4LiN27O19P and a molecular weight of 2779.99 g/mol. Its IUPAC name is lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate
• PubChem CID: 161388814
• Molecular Formula: C110H113BCl3I4LiN27O19P
• Molecular Weight: 2779.99 g/mol
• Exact Mass: 2777.39
• IUPAC Name: lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate
• SMILES: C.COC(=O)c1cc(I)ccc1O.COC(=O)c1cc(I)ccc1OC[C@@H]1CC1Cn1cnnc1-c1cccc(N)n1.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CC2C[C@H]2CO3)cn1.Cc1ccc(B(O)O)cn1.Nc1cccc(-c2nncn2CC2C[C@H]2CO)n1.Nc1cccc(-c2nncn2CC2C[C@H]2COc2ccc(I)cc2C(=O)O)n1.O.O=C1Nc2cccc(n2)-c2nncn2CC2C[C@H]2COc2ccc(I)cc21.O=P(Cl)(Cl)Cl.[Li+].[OH-]
• InChI: InChI=1S/C25H22N6O2.C20H20IN5O3.C19H18IN5O3.C19H16IN5O2.C12H15N5O.C8H7IO3.C6H8BNO2.CH4.Cl3OP.Li.2H2O/c1-15-5-6-17(11-26-15)16-7-8-22-20(10-16)25(32)29-23-4-2-3-21(28-23)24-30-27-14-31(24)12-18-9-19(18)13-33-22;1-28-20(27)15-8-14(21)5-6-17(15)29-10-13-7-12(13)9-26-11-23-25-19(26)16-3-2-4-18(22)24-16;20-13-4-5-16(14(7-13)19(26)27)28-9-12-6-11(12)8-25-10-22-24-18(25)15-2-1-3-17(21)23-15;20-13-4-5-16-14(7-13)19(26)23-17-3-1-2-15(22-17)18-24-21-10-25(18)8-11-6-12(11)9-27-16;13-11-3-1-2-10(15-11)12-16-14-7-17(12)5-8-4-9(8)6-18;1-12-8(11)6-4-5(9)2-3-7(6)10;1-5-2-3-6(4-8-5)7(9)10;;1-5(2,3)4;;;/h2-8,10-11,14,18-19H,9,12-13H2,1H3,(H,28,29,32);2-6,8,11-13H,7,9-10H2,1H3,(H2,22,24);1-5,7,10-12H,6,8-9H2,(H2,21,23)(H,26,27);1-5,7,10-12H,6,8-9H2,(H,22,23,26);1-3,7-9,18H,4-6H2,(H2,13,15);2-4,10H,1H3;2-4,9-10H,1H3;1H4;;;2*1H2/q;;;;;;;;;+1;;/p-1/t18?,19-;12?,13-;2*11?,12-;8?,9-;;;;;;;/m00000......./s1
• InChIKey: ACESANAUAHNASU-LDEDWJHSSA-M
• XLogP: 14.04
• TPSA: 666.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 21
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2779.99
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate?

The IUPAC name of lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate (CID 161388814) is lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate.

What is the SMILES notation for lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate?

The canonical SMILES for lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate is C.COC(=O)c1cc(I)ccc1O.COC(=O)c1cc(I)ccc1OC[C@@H]1CC1Cn1cnnc1-c1cccc(N)n1.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CC2C[C@H]2CO3)cn1.Cc1ccc(B(O)O)cn1.Nc1cccc(-c2nncn2CC2C[C@H]2CO)n1.Nc1cccc(-c2nncn2CC2C[C@H]2COc2ccc(I)cc2C(=O)O)n1.O.O=C1Nc2cccc(n2)-c2nncn2CC2C[C@H]2COc2ccc(I)cc21.O=P(Cl)(Cl)Cl.[Li+].[OH-].

What is the InChIKey of lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate?

The InChIKey is ACESANAUAHNASU-LDEDWJHSSA-M. The full InChI is InChI=1S/C25H22N6O2.C20H20IN5O3.C19H18IN5O3.C19H16IN5O2.C12H15N5O.C8H7IO3.C6H8BNO2.CH4.Cl3OP.Li.2H2O/c1-15-5-6-17(11-26-15)16-7-8-22-20(10-16)25(32)29-23-4-2-3-21(28-23)24-30-27-14-31(24)12-18-9-19(18)13-33-22;1-28-20(27)15-8-14(21)5-6-17(15)29-10-13-7-12(13)9-26-11-23-25-19(26)16-3-2-4-18(22)24-16;20-13-4-5-16(14(7-13)19(26)27)28-9-12-6-11(12)8-25-10-22-24-18(25)15-2-1-3-17(21)23-15;20-13-4-5-16-14(7-13)19(26)23-17-3-1-2-15(22-17)18-24-21-10-25(18)8-11-6-12(11)9-27-16;13-11-3-1-2-10(15-11)12-16-14-7-17(12)5-8-4-9(8)6-18;1-12-8(11)6-4-5(9)2-3-7(6)10;1-5-2-3-6(4-8-5)7(9)10;;1-5(2,3)4;;;/h2-8,10-11,14,18-19H,9,12-13H2,1H3,(H,28,29,32);2-6,8,11-13H,7,9-10H2,1H3,(H2,22,24);1-5,7,10-12H,6,8-9H2,(H2,21,23)(H,26,27);1-5,7,10-12H,6,8-9H2,(H,22,23,26);1-3,7-9,18H,4-6H2,(H2,13,15);2-4,10H,1H3;2-4,9-10H,1H3;1H4;;;2*1H2/q;;;;;;;;;+1;;/p-1/t18?,19-;12?,13-;2*11?,12-;8?,9-;;;;;;;/m00000......./s1.

What are the key properties of lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate?

lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate has a molecular weight of 2779.99 g/mol, XLogP of 14.04, 21 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methanol;2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoic acid;(10R)-16-iodo-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;methane;methyl 2-[[(1R)-2-[[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]methyl]cyclopropyl]methoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;(6-methyl-3-pyridinyl)boronic acid;(10R)-16-(6-methyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazapentacyclo[19.3.1.02,6.08,10.013,18]pentacosa-1(25),2,4,13(18),14,16,21,23-octaen-19-one;phosphoryl trichloride;hydroxide;hydrate is sourced from PubChem (CID 161388814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).