[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate

C116H127N9O48P6 — CID 160565848

About [4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate

[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate (PubChem CID 160565848) has the molecular formula C116H127N9O48P6 and a molecular weight of 2601.15 g/mol. Its IUPAC name is [4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate
• PubChem CID: 160565848
• Molecular Formula: C116H127N9O48P6
• Molecular Weight: 2601.15 g/mol
• Exact Mass: 2599.62
• IUPAC Name: [4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate
• SMILES: CC(=O)Cc1ccc(COP(=O)(OCc2ccc(OC(=O)C(C)C)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)n(Cc4noc5ccccc45)c3=O)C(O)[C@H]2O)cc1.CC(=O)Cc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)n(Cc4noc5ccccc45)c3=O)C(O)[C@H]2O)cc1.CC(C)(C)C(=O)Cc1ccc(COP(=O)(OCc2ccc(OC(=O)C(C)(C)C)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)n(Cc4noc5ccccc45)c3=O)C(O)[C@H]2O)cc1
• InChI: InChI=1S/C42H49N3O16P2.C38H41N3O16P2.C36H37N3O16P2/c1-41(2,3)34(46)21-26-11-13-27(14-12-26)23-56-63(54,57-24-28-15-17-29(18-16-28)58-39(50)42(4,5)6)61-62(52,53)55-25-33-36(48)37(49)38(59-33)44-20-19-35(47)45(40(44)51)22-31-30-9-7-8-10-32(30)60-43-31;1-23(2)37(46)54-28-14-12-27(13-15-28)21-53-59(50,52-20-26-10-8-25(9-11-26)18-24(3)42)57-58(48,49)51-22-32-34(44)35(45)36(55-32)40-17-16-33(43)41(38(40)47)19-30-29-6-4-5-7-31(29)56-39-30;1-22(40)17-24-7-9-25(10-8-24)19-50-57(48,51-20-26-11-13-27(14-12-26)52-23(2)41)55-56(46,47)49-21-31-33(43)34(44)35(53-31)38-16-15-32(42)39(36(38)45)18-29-28-5-3-4-6-30(28)54-37-29/h7-20,33,36-38,48-49H,21-25H2,1-6H3,(H,52,53);4-17,23,32,34-36,44-45H,18-22H2,1-3H3,(H,48,49);3-16,31,33-35,43-44H,17-21H2,1-2H3,(H,46,47)/t33-,36+,37?,38-,63?;32-,34+,35?,36-,59?;31-,33+,34?,35-,57?/m111/s1
• InChIKey: QZXHJMWFCPHHAE-FAQYNTEMSA-N
• XLogP: 13.34
• TPSA: 763.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 54
• Rotatable Bonds: 52
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2601.15
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	54

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,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate?

The IUPAC name of [4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate (CID 160565848) is [4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate.

What is the SMILES notation for [4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate?

The canonical SMILES for [4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate is CC(=O)Cc1ccc(COP(=O)(OCc2ccc(OC(=O)C(C)C)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)n(Cc4noc5ccccc45)c3=O)C(O)[C@H]2O)cc1.CC(=O)Cc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)n(Cc4noc5ccccc45)c3=O)C(O)[C@H]2O)cc1.CC(C)(C)C(=O)Cc1ccc(COP(=O)(OCc2ccc(OC(=O)C(C)(C)C)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)n(Cc4noc5ccccc45)c3=O)C(O)[C@H]2O)cc1.

What is the InChIKey of [4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate?

The InChIKey is QZXHJMWFCPHHAE-FAQYNTEMSA-N. The full InChI is InChI=1S/C42H49N3O16P2.C38H41N3O16P2.C36H37N3O16P2/c1-41(2,3)34(46)21-26-11-13-27(14-12-26)23-56-63(54,57-24-28-15-17-29(18-16-28)58-39(50)42(4,5)6)61-62(52,53)55-25-33-36(48)37(49)38(59-33)44-20-19-35(47)45(40(44)51)22-31-30-9-7-8-10-32(30)60-43-31;1-23(2)37(46)54-28-14-12-27(13-15-28)21-53-59(50,52-20-26-10-8-25(9-11-26)18-24(3)42)57-58(48,49)51-22-32-34(44)35(45)36(55-32)40-17-16-33(43)41(38(40)47)19-30-29-6-4-5-7-31(29)56-39-30;1-22(40)17-24-7-9-25(10-8-24)19-50-57(48,51-20-26-11-13-27(14-12-26)52-23(2)41)55-56(46,47)49-21-31-33(43)34(44)35(53-31)38-16-15-32(42)39(36(38)45)18-29-28-5-3-4-6-30(28)54-37-29/h7-20,33,36-38,48-49H,21-25H2,1-6H3,(H,52,53);4-17,23,32,34-36,44-45H,18-22H2,1-3H3,(H,48,49);3-16,31,33-35,43-44H,17-21H2,1-2H3,(H,46,47)/t33-,36+,37?,38-,63?;32-,34+,35?,36-,59?;31-,33+,34?,35-,57?/m111/s1.

What are the key properties of [4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate?

[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate has a molecular weight of 2601.15 g/mol, XLogP of 13.34, 52 rotatable bonds, 9 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(3,3-dimethyl-2-oxobutyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2,2-dimethylpropanoate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] acetate;[4-[[[[(2R,3R,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[4-(2-oxopropyl)phenyl]methoxy]phosphoryl]oxymethyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 160565848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).