5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C37H29N2O18P3 — CID 101337546

About 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 101337546) has the molecular formula C37H29N2O18P3 and a molecular weight of 882.56 g/mol. Its IUPAC name is 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 101337546
• Molecular Formula: C37H29N2O18P3
• Molecular Weight: 882.56 g/mol
• Exact Mass: 882.06
• IUPAC Name: 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: O=C(O)c1cc(-c2ccc(C#Cc3cn([C@H]4CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)[nH]c3=O)cc2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
• InChI: InChI=1S/C37H29N2O18P3/c40-24-8-12-28-31(16-24)55-32-17-25(41)9-13-29(32)34(28)27-11-7-22(15-30(27)36(43)44)21-4-1-20(2-5-21)3-6-23-18-39(37(45)38-35(23)42)33-14-10-26(54-33)19-53-59(49,50)57-60(51,52)56-58(46,47)48/h1-2,4-5,7-9,11-13,15-18,26,33,40H,10,14,19H2,(H,43,44)(H,49,50)(H,51,52)(H,38,42,45)(H2,46,47,48)/t26-,33+/m0/s1
• InChIKey: BEXPPAKJNSFHDO-OOOSNSGVSA-N
• XLogP: 4.91
• TPSA: 311.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.56
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 101337546) is 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)c1cc(-c2ccc(C#Cc3cn([C@H]4CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)[nH]c3=O)cc2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.

What is the InChIKey of 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is BEXPPAKJNSFHDO-OOOSNSGVSA-N. The full InChI is InChI=1S/C37H29N2O18P3/c40-24-8-12-28-31(16-24)55-32-17-25(41)9-13-29(32)34(28)27-11-7-22(15-30(27)36(43)44)21-4-1-20(2-5-21)3-6-23-18-39(37(45)38-35(23)42)33-14-10-26(54-33)19-53-59(49,50)57-60(51,52)56-58(46,47)48/h1-2,4-5,7-9,11-13,15-18,26,33,40H,10,14,19H2,(H,43,44)(H,49,50)(H,51,52)(H,38,42,45)(H2,46,47,48)/t26-,33+/m0/s1.

What are the key properties of 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 882.56 g/mol, XLogP of 4.91, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 101337546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).