[(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate

C53H93N3O18P2 — CID 157002331

About [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate

[(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate (PubChem CID 157002331) has the molecular formula C53H93N3O18P2 and a molecular weight of 1122.28 g/mol. Its IUPAC name is [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate
• PubChem CID: 157002331
• Molecular Formula: C53H93N3O18P2
• Molecular Weight: 1122.28 g/mol
• Exact Mass: 1121.59
• IUPAC Name: [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCC/C=C\C[C@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C53H93N3O18P2/c1-4-5-21-27-40(57)31-32-42-44(58)35-45(59)43-28-23-19-20-24-29-48(60)69-36-41(72-49(61)30-25-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-39(2)3)37-70-75(65,66)74-76(67,68)71-38-46(51(63)50(42)62)73-52(43)56-34-33-47(54)55-53(56)64/h19,23,31-34,39-46,50-52,57-59,62-63H,4-18,20-22,24-30,35-38H2,1-3H3,(H,65,66)(H,67,68)(H2,54,55,64)/b23-19-,32-31+/t40-,41+,42-,43-,44+,45-,46+,50-,51+,52+/m0/s1
• InChIKey: XWKWRRGUJDFXOB-OMCLBESPSA-N
• XLogP: 8.41
• TPSA: 326.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1122.28
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate?

The IUPAC name of [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate (CID 157002331) is [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate.

What is the SMILES notation for [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate?

The canonical SMILES for [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@H](O)[C@H](O)[C@H]2COP(=O)(O)OP(=O)(O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCC/C=C\C[C@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate?

The InChIKey is XWKWRRGUJDFXOB-OMCLBESPSA-N. The full InChI is InChI=1S/C53H93N3O18P2/c1-4-5-21-27-40(57)31-32-42-44(58)35-45(59)43-28-23-19-20-24-29-48(60)69-36-41(72-49(61)30-25-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-39(2)3)37-70-75(65,66)74-76(67,68)71-38-46(51(63)50(42)62)73-52(43)56-34-33-47(54)55-53(56)64/h19,23,31-34,39-46,50-52,57-59,62-63H,4-18,20-22,24-30,35-38H2,1-3H3,(H,65,66)(H,67,68)(H2,54,55,64)/b23-19-,32-31+/t40-,41+,42-,43-,44+,45-,46+,50-,51+,52+/m0/s1.

What are the key properties of [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate?

[(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate has a molecular weight of 1122.28 g/mol, XLogP of 8.41, 26 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,16Z,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(E,3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate is sourced from PubChem (CID 157002331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).