[4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate

C45H39N3O17P2 — CID 156867556

About [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate

[4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate (PubChem CID 156867556) has the molecular formula C45H39N3O17P2 and a molecular weight of 955.76 g/mol. Its IUPAC name is [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate
• PubChem CID: 156867556
• Molecular Formula: C45H39N3O17P2
• Molecular Weight: 955.76 g/mol
• Exact Mass: 955.18
• IUPAC Name: [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate
• SMILES: O=C(Oc1ccc(COP(=O)(OCc2ccc(OC(=O)c3ccccc3)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)n(Cc4noc5ccccc45)c3=O)[C@@H](O)[C@H]2O)cc1)c1ccccc1
• InChI: InChI=1S/C45H39N3O17P2/c49-39-23-24-47(45(54)48(39)25-36-35-13-7-8-14-37(35)64-46-36)42-41(51)40(50)38(63-42)28-58-66(55,56)65-67(57,59-26-29-15-19-33(20-16-29)61-43(52)31-9-3-1-4-10-31)60-27-30-17-21-34(22-18-30)62-44(53)32-11-5-2-6-12-32/h1-24,38,40-42,50-51H,25-28H2,(H,55,56)/t38-,40+,41+,42-/m1/s1
• InChIKey: HIJPQWIZKPZZMD-QIRDGMKKSA-N
• XLogP: 5.93
• TPSA: 263.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.76
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate?

The IUPAC name of [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate (CID 156867556) is [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate.

What is the SMILES notation for [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate?

The canonical SMILES for [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate is O=C(Oc1ccc(COP(=O)(OCc2ccc(OC(=O)c3ccccc3)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)n(Cc4noc5ccccc45)c3=O)[C@@H](O)[C@H]2O)cc1)c1ccccc1.

What is the InChIKey of [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate?

The InChIKey is HIJPQWIZKPZZMD-QIRDGMKKSA-N. The full InChI is InChI=1S/C45H39N3O17P2/c49-39-23-24-47(45(54)48(39)25-36-35-13-7-8-14-37(35)64-46-36)42-41(51)40(50)38(63-42)28-58-66(55,56)65-67(57,59-26-29-15-19-33(20-16-29)61-43(52)31-9-3-1-4-10-31)60-27-30-17-21-34(22-18-30)62-44(53)32-11-5-2-6-12-32/h1-24,38,40-42,50-51H,25-28H2,(H,55,56)/t38-,40+,41+,42-/m1/s1.

What are the key properties of [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate?

[4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate has a molecular weight of 955.76 g/mol, XLogP of 5.93, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[[(2R,3R,4S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(4-benzoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] benzoate is sourced from PubChem (CID 156867556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).