[[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid

C12H23N5O6P2S — CID 6420201

About [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid

[[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid (PubChem CID 6420201) has the molecular formula C12H23N5O6P2S and a molecular weight of 427.36 g/mol. Its IUPAC name is [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid
• PubChem CID: 6420201
• Molecular Formula: C12H23N5O6P2S
• Molecular Weight: 427.36 g/mol
• Exact Mass: 427.08
• IUPAC Name: [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid
• SMILES: Cc1ncc(CN2CS[C@H](CCOP(=O)(O)NP(=O)(O)O)C2C)c(N)n1
• InChI: InChI=1S/C12H23N5O6P2S/c1-8-11(3-4-23-25(21,22)16-24(18,19)20)26-7-17(8)6-10-5-14-9(2)15-12(10)13/h5,8,11H,3-4,6-7H2,1-2H3,(H2,13,14,15)(H4,16,18,19,20,21,22)/t8?,11-/m1/s1
• InChIKey: GRJJQLQODCQZKO-QHDYGNBISA-N
• XLogP: 0.82
• TPSA: 171.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.36
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid?

The IUPAC name of [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid (CID 6420201) is [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid.

What is the SMILES notation for [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid?

The canonical SMILES for [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid is Cc1ncc(CN2CS[C@H](CCOP(=O)(O)NP(=O)(O)O)C2C)c(N)n1.

What is the InChIKey of [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid?

The InChIKey is GRJJQLQODCQZKO-QHDYGNBISA-N. The full InChI is InChI=1S/C12H23N5O6P2S/c1-8-11(3-4-23-25(21,22)16-24(18,19)20)26-7-17(8)6-10-5-14-9(2)15-12(10)13/h5,8,11H,3-4,6-7H2,1-2H3,(H2,13,14,15)(H4,16,18,19,20,21,22)/t8?,11-/m1/s1.

What are the key properties of [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid?

[[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid has a molecular weight of 427.36 g/mol, XLogP of 0.82, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[(5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethoxy-hydroxyphosphoryl]amino]phosphonic acid is sourced from PubChem (CID 6420201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).