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

C53H91N3O18P2 — CID 157002327

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

[(1R,9R,16Z,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate (PubChem CID 157002327) has the molecular formula C53H91N3O18P2 and a molecular weight of 1120.26 g/mol. Its IUPAC name is [(1R,9R,16Z,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-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,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate
• PubChem CID: 157002327
• Molecular Formula: C53H91N3O18P2
• Molecular Weight: 1120.26 g/mol
• Exact Mass: 1119.58
• IUPAC Name: [(1R,9R,16Z,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-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]1C(=O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@@H](O[C@H]2n2ccc(N)nc2=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C53H91N3O18P2/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/h19,23,31-34,39-43,45-46,50-52,57,59,62-63H,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-,45-,46+,50-,51+,52+/m0/s1
• InChIKey: USMNMNZVTMSYQD-SWFKHMBVSA-N
• XLogP: 8.62
• TPSA: 323.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1120.26
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	7
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,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-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,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate (CID 157002327) is [(1R,9R,16Z,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-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,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-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,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-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]1C(=O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@@H](O[C@H]2n2ccc(N)nc2=O)[C@@H](O)[C@H]1O.

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

The InChIKey is USMNMNZVTMSYQD-SWFKHMBVSA-N. The full InChI is InChI=1S/C53H91N3O18P2/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/h19,23,31-34,39-43,45-46,50-52,57,59,62-63H,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-,45-,46+,50-,51+,52+/m0/s1.

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

[(1R,9R,16Z,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate has a molecular weight of 1120.26 g/mol, XLogP of 8.62, 26 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,16Z,19S,20S,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,24,25-pentahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacos-16-en-9-yl] 19-methylicosanoate is sourced from PubChem (CID 157002327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).