[(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate

C51H85N3O17P2 — CID 157002126

About [(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate

[(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate (PubChem CID 157002126) has the molecular formula C51H85N3O17P2 and a molecular weight of 1074.19 g/mol. Its IUPAC name is [(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate
• PubChem CID: 157002126
• Molecular Formula: C51H85N3O17P2
• Molecular Weight: 1074.19 g/mol
• Exact Mass: 1073.54
• IUPAC Name: [(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate
• SMILES: CCCCC[C@H](O)C=C[C@H]1C(=O)/C=C\[C@@H]2C/C=C\CCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCC(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/C51H85N3O17P2/c1-4-5-19-26-40(55)30-31-42-43(56)32-29-39-25-21-17-18-22-27-46(57)66-35-41(69-47(58)28-23-16-14-12-10-8-6-7-9-11-13-15-20-24-38(2)3)36-67-72(62,63)71-73(64,65)68-37-44(49(60)48(42)59)70-50(39)54-34-33-45(52)53-51(54)61/h17,21,29-34,38-42,44,48-50,55,59-60H,4-16,18-20,22-28,35-37H2,1-3H3,(H,62,63)(H,64,65)(H2,52,53,61)/b21-17-,31-30?,32-29-/t39-,40-,41+,42-,44+,48-,49+,50+/m0/s1
• InChIKey: YZVRPJYXJODJDG-JQVCIQQGSA-N
• XLogP: 8.64
• TPSA: 302.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1074.19
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate?

The IUPAC name of [(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate (CID 157002126) is [(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate.

What is the SMILES notation for [(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate?

The canonical SMILES for [(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate is CCCCC[C@H](O)C=C[C@H]1C(=O)/C=C\[C@@H]2C/C=C\CCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCC(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,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate?

The InChIKey is YZVRPJYXJODJDG-JQVCIQQGSA-N. The full InChI is InChI=1S/C51H85N3O17P2/c1-4-5-19-26-40(55)30-31-42-43(56)32-29-39-25-21-17-18-22-27-46(57)66-35-41(69-47(58)28-23-16-14-12-10-8-6-7-9-11-13-15-20-24-38(2)3)36-67-72(62,63)71-73(64,65)68-37-44(49(60)48(42)59)70-50(39)54-34-33-45(52)53-51(54)61/h17,21,29-34,38-42,44,48-50,55,59-60H,4-16,18-20,22-28,35-37H2,1-3H3,(H,62,63)(H,64,65)(H2,52,53,61)/b21-17-,31-30?,32-29-/t39-,40-,41+,42-,44+,48-,49+,50+/m0/s1.

What are the key properties of [(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate?

[(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate has a molecular weight of 1074.19 g/mol, XLogP of 8.64, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,16Z,19S,20Z,23R,24S,25S,27R)-27-(4-amino-2-oxopyrimidin-1-yl)-4,6,24,25-tetrahydroxy-23-[(3S)-3-hydroxyoct-1-enyl]-4,6,12,22-tetraoxo-3,5,7,11,26-pentaoxa-4λ5,6λ5-diphosphabicyclo[17.6.2]heptacosa-16,20-dien-9-yl] 17-methyloctadecanoate is sourced from PubChem (CID 157002126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).