[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate

C48H75N2O22P3 — CID 90953812

About [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate

[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 90953812) has the molecular formula C48H75N2O22P3 and a molecular weight of 1125.04 g/mol. Its IUPAC name is [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 90953812
• Molecular Formula: C48H75N2O22P3
• Molecular Weight: 1125.04 g/mol
• Exact Mass: 1124.40
• IUPAC Name: [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate
• SMILES: C=CC=CCCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CCC=C(C)C(C)=CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n7ccc(=O)[nH]c7=O)C(O)C6O)C(C)CC5OC4CC3OC2CCC1(C)O
• InChI: InChI=1S/C48H75N2O22P3/c1-8-9-10-11-15-37-46(5,56)20-16-33-34(65-37)17-21-47(6)39(66-33)25-35-43(70-47)31(51)26-48(7)38(67-35)24-30(4)32(69-48)14-12-13-28(2)29(3)19-23-63-73(57,58)71-75(61,62)72-74(59,60)64-27-36-41(53)42(54)44(68-36)50-22-18-40(52)49-45(50)55/h8-10,13,18-19,22,30-39,41-44,51,53-54,56H,1,11-12,14-17,20-21,23-27H2,2-7H3,(H,57,58)(H,59,60)(H,61,62)(H,49,52,55)
• InChIKey: FPOKUUUKYDZLLP-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 339.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.04
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate (CID 90953812) is [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate is C=CC=CCCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CCC=C(C)C(C)=CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n7ccc(=O)[nH]c7=O)C(O)C6O)C(C)CC5OC4CC3OC2CCC1(C)O.

What is the InChIKey of [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is FPOKUUUKYDZLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H75N2O22P3/c1-8-9-10-11-15-37-46(5,56)20-16-33-34(65-37)17-21-47(6)39(66-33)25-35-43(70-47)31(51)26-48(7)38(67-35)24-30(4)32(69-48)14-12-13-28(2)29(3)19-23-63-73(57,58)71-75(61,62)72-74(59,60)64-27-36-41(53)42(54)44(68-36)50-22-18-40(52)49-45(50)55/h8-10,13,18-19,22,30-39,41-44,51,53-54,56H,1,11-12,14-17,20-21,23-27H2,2-7H3,(H,57,58)(H,59,60)(H,61,62)(H,49,52,55).

What are the key properties of [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate?

[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1125.04 g/mol, XLogP of 4.81, 19 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[7-(20-hexa-3,5-dienyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethylhepta-2,4-dienoxy]-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 90953812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).