2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

C14H23N4O9P2S+ — CID 57484379

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate (PubChem CID 57484379) has the molecular formula C14H23N4O9P2S+ and a molecular weight of 485.37 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
• PubChem CID: 57484379
• Molecular Formula: C14H23N4O9P2S+
• Molecular Weight: 485.37 g/mol
• Exact Mass: 485.07
• IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
• SMILES: Cc1ncc(C[n+]2c(C(O)CO)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
• InChI: InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,11,19-20H,3-4,6-7H2,1-2H3,(H4-,15,16,17,21,22,23,24,25)/p+1
• InChIKey: IVZLQSNMVFZOLQ-UHFFFAOYSA-O
• XLogP: -0.13
• TPSA: 209.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.37
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate?

The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate (CID 57484379) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate.

What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate?

The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate is Cc1ncc(C[n+]2c(C(O)CO)sc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.

What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate?

The InChIKey is IVZLQSNMVFZOLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,11,19-20H,3-4,6-7H2,1-2H3,(H4-,15,16,17,21,22,23,24,25)/p+1.

What are the key properties of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate?

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate has a molecular weight of 485.37 g/mol, XLogP of -0.13, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate is sourced from PubChem (CID 57484379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).