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

C16H26N4O8P2S — CID 11840983

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

2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate (PubChem CID 11840983) has the molecular formula C16H26N4O8P2S and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
• PubChem CID: 11840983
• Molecular Formula: C16H26N4O8P2S
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.09
• IUPAC Name: 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
• SMILES: CC1=C(CCOP(=O)(O)OP(=O)(O)O)S/C(=C(/O)C(C)C)N1Cc1cnc(C)nc1N
• InChI: InChI=1S/C16H26N4O8P2S/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/h7,9,21H,5-6,8H2,1-4H3,(H,25,26)(H2,17,18,19)(H2,22,23,24)/b16-14+
• InChIKey: VBABUKBBNKNHAI-JQIJEIRASA-N
• XLogP: 3.15
• TPSA: 188.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate (CID 11840983) is 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate.

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

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

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

The InChIKey is VBABUKBBNKNHAI-JQIJEIRASA-N. The full InChI is InChI=1S/C16H26N4O8P2S/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/h7,9,21H,5-6,8H2,1-4H3,(H,25,26)(H2,17,18,19)(H2,22,23,24)/b16-14+.

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

2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate has a molecular weight of 496.42 g/mol, XLogP of 3.15, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate is sourced from PubChem (CID 11840983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).