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

C16H28N4O8P2S — CID 163133580

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

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate (PubChem CID 163133580) has the molecular formula C16H28N4O8P2S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
• PubChem CID: 163133580
• Molecular Formula: C16H28N4O8P2S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 498.11
• IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
• SMILES: CC1=C(CCOP(=O)(O)OP(=O)(O)O)SC(C(O)C(C)C)N1Cc1cnc(C)nc1N
• InChI: InChI=1S/C16H28N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,16,21H,5-6,8H2,1-4H3,(H,25,26)(H2,17,18,19)(H2,22,23,24)
• InChIKey: HBPOSNQXCJAIPH-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 188.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate?

The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate (CID 163133580) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate.

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

The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate is CC1=C(CCOP(=O)(O)OP(=O)(O)O)SC(C(O)C(C)C)N1Cc1cnc(C)nc1N.

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

The InChIKey is HBPOSNQXCJAIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,16,21H,5-6,8H2,1-4H3,(H,25,26)(H2,17,18,19)(H2,22,23,24).

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

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate has a molecular weight of 498.44 g/mol, XLogP of 2.11, 10 rotatable bonds, 5 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-hydroxy-2-methylpropyl)-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate is sourced from PubChem (CID 163133580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).