[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate

C15H24N2O16P2 — CID 90472419

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate (PubChem CID 90472419) has the molecular formula C15H24N2O16P2 and a molecular weight of 550.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
• PubChem CID: 90472419
• Molecular Formula: C15H24N2O16P2
• Molecular Weight: 550.30 g/mol
• Exact Mass: 550.06
• IUPAC Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
• SMILES: C[C@H]1O[C@@H](OP(=O)(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(28,33-34(25,26)27)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,16,18,24)(H2,25,26,27)/t5-,6-,8-,9-,10+,11-,12+,13-,14+,35?/m1/s1
• InChIKey: HNGLTMHLIROPOG-GFNZWZFUSA-N
• XLogP: -3.77
• TPSA: 276.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.30
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate (CID 90472419) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate is C[C@H]1O[C@@H](OP(=O)(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is HNGLTMHLIROPOG-GFNZWZFUSA-N. The full InChI is InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(28,33-34(25,26)27)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,16,18,24)(H2,25,26,27)/t5-,6-,8-,9-,10+,11-,12+,13-,14+,35?/m1/s1.

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

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate has a molecular weight of 550.30 g/mol, XLogP of -3.77, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate is sourced from PubChem (CID 90472419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).