[[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16BrN2O15P3 — CID 172774977

About [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 172774977) has the molecular formula C10H16BrN2O15P3 and a molecular weight of 577.06 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 172774977
• Molecular Formula: C10H16BrN2O15P3
• Molecular Weight: 577.06 g/mol
• Exact Mass: 575.89
• IUPAC Name: [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cn1c(Br)c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H16BrN2O15P3/c1-13-8(11)4(9(16)12-10(13)17)7-6(15)5(14)3(26-7)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,5-7,14-15H,2H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t3-,5-,6-,7+/m1/s1
• InChIKey: NLSRLFWOPNAKSW-QMTIVRBISA-N
• XLogP: -1.66
• TPSA: 264.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 172774977) is [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cn1c(Br)c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is NLSRLFWOPNAKSW-QMTIVRBISA-N. The full InChI is InChI=1S/C10H16BrN2O15P3/c1-13-8(11)4(9(16)12-10(13)17)7-6(15)5(14)3(26-7)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,5-7,14-15H,2H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t3-,5-,6-,7+/m1/s1.

What are the key properties of [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 577.06 g/mol, XLogP of -1.66, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-(6-bromo-1-methyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 172774977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).