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

C15H20N5O7P2S2+ — CID 175568663

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

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono 1,3-thiazol-2-yl phosphate (PubChem CID 175568663) has the molecular formula C15H20N5O7P2S2+ and a molecular weight of 508.44 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono 1,3-thiazol-2-yl phosphate.

Molecular Properties

• Compound Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono 1,3-thiazol-2-yl phosphate
• PubChem CID: 175568663
• Molecular Formula: C15H20N5O7P2S2+
• Molecular Weight: 508.44 g/mol
• Exact Mass: 508.03
• IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono 1,3-thiazol-2-yl phosphate
• SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)(Oc3nccs3)OP(=O)(O)O)c2C)c(N)n1
• InChI: InChI=1S/C15H19N5O7P2S2/c1-10-13(31-9-20(10)8-12-7-18-11(2)19-14(12)16)3-5-25-29(24,27-28(21,22)23)26-15-17-4-6-30-15/h4,6-7,9H,3,5,8H2,1-2H3,(H3-,16,18,19,21,22,23)/p+1
• InChIKey: BOLWBBZSNXLPFD-UHFFFAOYSA-O
• XLogP: 2.38
• TPSA: 170.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.44
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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]ethyl phosphono 1,3-thiazol-2-yl phosphate?

The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono 1,3-thiazol-2-yl phosphate (CID 175568663) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono 1,3-thiazol-2-yl phosphate.

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

The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono 1,3-thiazol-2-yl phosphate is Cc1ncc(C[n+]2csc(CCOP(=O)(Oc3nccs3)OP(=O)(O)O)c2C)c(N)n1.

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

The InChIKey is BOLWBBZSNXLPFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N5O7P2S2/c1-10-13(31-9-20(10)8-12-7-18-11(2)19-14(12)16)3-5-25-29(24,27-28(21,22)23)26-15-17-4-6-30-15/h4,6-7,9H,3,5,8H2,1-2H3,(H3-,16,18,19,21,22,23)/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]ethyl phosphono 1,3-thiazol-2-yl phosphate?

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono 1,3-thiazol-2-yl phosphate has a molecular weight of 508.44 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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]ethyl phosphono 1,3-thiazol-2-yl phosphate is sourced from PubChem (CID 175568663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).