[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

C16H24N2O16P2-2 — CID 4582639

About [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate

[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (PubChem CID 4582639) has the molecular formula C16H24N2O16P2-2 and a molecular weight of 562.31 g/mol. Its IUPAC name is [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
• PubChem CID: 4582639
• Molecular Formula: C16H24N2O16P2-2
• Molecular Weight: 562.31 g/mol
• Exact Mass: 562.06
• IUPAC Name: [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
• SMILES: Cc1cn(C2CC(O)C(COP(=O)([O-])OP(=O)([O-])OC3OC(CO)C(O)C(O)C3O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2
• InChIKey: YSYKRGRSMLTJNL-UHFFFAOYSA-L
• XLogP: -4.72
• TPSA: 282.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.31
LogP ≤ 5	-4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?

The IUPAC name of [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate (CID 4582639) is [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate.

What is the SMILES notation for [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?

The canonical SMILES for [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is Cc1cn(C2CC(O)C(COP(=O)([O-])OP(=O)([O-])OC3OC(CO)C(O)C(O)C3O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?

The InChIKey is YSYKRGRSMLTJNL-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2.

What are the key properties of [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate?

[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate has a molecular weight of 562.31 g/mol, XLogP of -4.72, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate is sourced from PubChem (CID 4582639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).