[(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C23H28N2O18P2-2 — CID 59721036

About [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 59721036) has the molecular formula C23H28N2O18P2-2 and a molecular weight of 682.42 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 59721036
• Molecular Formula: C23H28N2O18P2-2
• Molecular Weight: 682.42 g/mol
• Exact Mass: 682.08
• IUPAC Name: [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: CC(=O)c1ccc(OC[C@H]2OC(OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C(O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C23H30N2O18P2/c1-10(26)11-2-4-12(5-3-11)38-8-13-16(28)18(30)20(32)22(41-13)42-45(36,37)43-44(34,35)39-9-14-17(29)19(31)21(40-14)25-7-6-15(27)24-23(25)33/h2-7,13-14,16-22,28-32H,8-9H2,1H3,(H,34,35)(H,36,37)(H,24,27,33)/p-2/t13-,14-,16+,17+,18+,19?,20-,21-,22?/m1/s1
• InChIKey: DAFAUXZMLJFNSK-AGLNPHKKSA-L
• XLogP: -3.77
• TPSA: 308.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.42
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 59721036) is [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is CC(=O)c1ccc(OC[C@H]2OC(OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C(O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is DAFAUXZMLJFNSK-AGLNPHKKSA-L. The full InChI is InChI=1S/C23H30N2O18P2/c1-10(26)11-2-4-12(5-3-11)38-8-13-16(28)18(30)20(32)22(41-13)42-45(36,37)43-44(34,35)39-9-14-17(29)19(31)21(40-14)25-7-6-15(27)24-23(25)33/h2-7,13-14,16-22,28-32H,8-9H2,1H3,(H,34,35)(H,36,37)(H,24,27,33)/p-2/t13-,14-,16+,17+,18+,19?,20-,21-,22?/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

[(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 682.42 g/mol, XLogP of -3.77, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-6-[(4-acetylphenoxy)methyl]-3,4,5-trihydroxyoxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 59721036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).