[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride

C12H21ClN4O13P4S — CID 88512334

About [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride

[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride (PubChem CID 88512334) has the molecular formula C12H21ClN4O13P4S and a molecular weight of 620.73 g/mol. Its IUPAC name is [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride.

Molecular Properties

• Compound Name: [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride
• PubChem CID: 88512334
• Molecular Formula: C12H21ClN4O13P4S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 619.95
• IUPAC Name: [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride
• SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.[Cl-]
• InChI: InChI=1S/C12H20N4O13P4S.ClH/c1-8-11(34-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-26-31(20,21)28-33(24,25)29-32(22,23)27-30(17,18)19;/h5,7H,3-4,6H2,1-2H3,(H6-,13,14,15,17,18,19,20,21,22,23,24,25);1H
• InChIKey: KZUHRYSEPYHKNU-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 262.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride?

The IUPAC name of [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride (CID 88512334) is [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride.

What is the SMILES notation for [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride?

The canonical SMILES for [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride is Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.[Cl-].

What is the InChIKey of [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride?

The InChIKey is KZUHRYSEPYHKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O13P4S.ClH/c1-8-11(34-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-26-31(20,21)28-33(24,25)29-32(22,23)27-30(17,18)19;/h5,7H,3-4,6H2,1-2H3,(H6-,13,14,15,17,18,19,20,21,22,23,24,25);1H.

What are the key properties of [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride?

[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride has a molecular weight of 620.73 g/mol, XLogP of -1.92, 12 rotatable bonds, 6 hydrogen bond donors, and 12 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]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride is sourced from PubChem (CID 88512334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).