[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate

C16H26N2O15P2 — CID 87254431

About [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate

[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate (PubChem CID 87254431) has the molecular formula C16H26N2O15P2 and a molecular weight of 548.33 g/mol. Its IUPAC name is [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate.

Molecular Properties

• Compound Name: [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate
• PubChem CID: 87254431
• Molecular Formula: C16H26N2O15P2
• Molecular Weight: 548.33 g/mol
• Exact Mass: 548.08
• IUPAC Name: [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate
• SMILES: Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O[C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H26N2O15P2/c1-7-4-18(16(24)17-14(7)23)13-3-9(21)12(30-13)6-29-35(28,33-34(25,26)27)32-15-10(22)2-8(20)11(5-19)31-15/h4,8-13,15,19-22H,2-3,5-6H2,1H3,(H,17,23,24)(H2,25,26,27)/t8-,9?,10+,11+,12+,13+,15-,35?/m0/s1
• InChIKey: MAHMGXCWVOULCV-PXSRKEJRSA-N
• XLogP: -2.43
• TPSA: 256.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.33
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate?

The IUPAC name of [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate (CID 87254431) is [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate.

What is the SMILES notation for [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate?

The canonical SMILES for [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate is Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O[C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate?

The InChIKey is MAHMGXCWVOULCV-PXSRKEJRSA-N. The full InChI is InChI=1S/C16H26N2O15P2/c1-7-4-18(16(24)17-14(7)23)13-3-9(21)12(30-13)6-29-35(28,33-34(25,26)27)32-15-10(22)2-8(20)11(5-19)31-15/h4,8-13,15,19-22H,2-3,5-6H2,1H3,(H,17,23,24)(H2,25,26,27)/t8-,9?,10+,11+,12+,13+,15-,35?/m0/s1.

What are the key properties of [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate?

[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate has a molecular weight of 548.33 g/mol, XLogP of -2.43, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono phosphate is sourced from PubChem (CID 87254431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).