2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate

C36H50Cl2N13O8PS3 — CID 173288913

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCOP(=O)(O)OCCc3sc[n+](Cc4cnc(C)nc4N)c3C)c2C)c(N)n1.O=[N+]([O-])[O-].[Cl-].[Cl-]
InChIInChI=1S/C24H32N8O4PS2.C12H17N4OS.2ClH.NO3/c1-15-21(38-13-31(15)11-19-9-27-17(3)29-23(19)25)5-7-35-37(33,34)36-8-6-22-16(2)32(14-39-22)12-20-10-28-18(4)30-24(20)26;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;2-1(3)4/h9-10,13-14H,5-8,11-12H2,1-4H3,(H4-,25,26,27,28,29,30,33,34);5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;/q2*+1;;;-1/p-1
InChIKeyIUAPNIFZRHNGJB-UHFFFAOYSA-M
MW990.96 g/mol
LogP-3.25
Rot. Bonds16

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate (PubChem CID 173288913) has the molecular formula C36H50Cl2N13O8PS3 and a molecular weight of 990.96 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate
PubChem CID173288913
Molecular FormulaC36H50Cl2N13O8PS3
Molecular Weight990.96 g/mol
Exact Mass989.22
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCOP(=O)(O)OCCc3sc[n+](Cc4cnc(C)nc4N)c3C)c2C)c(N)n1.O=[N+]([O-])[O-].[Cl-].[Cl-]
InChIInChI=1S/C24H32N8O4PS2.C12H17N4OS.2ClH.NO3/c1-15-21(38-13-31(15)11-19-9-27-17(3)29-23(19)25)5-7-35-37(33,34)36-8-6-22-16(2)32(14-39-22)12-20-10-28-18(4)30-24(20)26;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;2-1(3)4/h9-10,13-14H,5-8,11-12H2,1-4H3,(H4-,25,26,27,28,29,30,33,34);5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;/q2*+1;;;-1/p-1
InChIKeyIUAPNIFZRHNGJB-UHFFFAOYSA-M
XLogP-3.25
TPSA309.23 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.96
LogP ≤ 5-3.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate (CID 173288913) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate.
What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate is Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCOP(=O)(O)OCCc3sc[n+](Cc4cnc(C)nc4N)c3C)c2C)c(N)n1.O=[N+]([O-])[O-].[Cl-].[Cl-].
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate?
The InChIKey is IUAPNIFZRHNGJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32N8O4PS2.C12H17N4OS.2ClH.NO3/c1-15-21(38-13-31(15)11-19-9-27-17(3)29-23(19)25)5-7-35-37(33,34)36-8-6-22-16(2)32(14-39-22)12-20-10-28-18(4)30-24(20)26;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;2-1(3)4/h9-10,13-14H,5-8,11-12H2,1-4H3,(H4-,25,26,27,28,29,30,33,34);5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;/q2*+1;;;-1/p-1.
What are the key properties of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate has a molecular weight of 990.96 g/mol, XLogP of -3.25, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bis[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl] hydrogen phosphate;dichloride;nitrate is sourced from PubChem (CID 173288913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).