[(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate

C52H93N3O18P2 — CID 157002293

About [(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate

[(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate (PubChem CID 157002293) has the molecular formula C52H93N3O18P2 and a molecular weight of 1110.27 g/mol. Its IUPAC name is [(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate
• PubChem CID: 157002293
• Molecular Formula: C52H93N3O18P2
• Molecular Weight: 1110.27 g/mol
• Exact Mass: 1109.59
• IUPAC Name: [(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate
• 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)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCC[C@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C52H93N3O18P2/c1-4-5-20-26-39(56)30-31-41-43(57)34-44(58)42-27-22-18-19-23-28-47(59)68-35-40(71-48(60)29-24-17-15-13-11-9-7-6-8-10-12-14-16-21-25-38(2)3)36-69-74(64,65)73-75(66,67)70-37-45(50(62)49(41)61)72-51(42)55-33-32-46(53)54-52(55)63/h30-33,38-45,49-51,56-58,61-62H,4-29,34-37H2,1-3H3,(H,64,65)(H,66,67)(H2,53,54,63)/b31-30+/t39-,40+,41-,42-,43+,44-,45+,49-,50+,51+/m0/s1
• InChIKey: WALPCNAUGRQAQN-IQVOPNJJSA-N
• XLogP: 8.24
• TPSA: 326.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1110.27
LogP ≤ 5	8.24
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,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]heptacosan-9-yl] 18-methylnonadecanoate?

The IUPAC name of [(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate (CID 157002293) is [(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate.

What is the SMILES notation for [(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate?

The canonical SMILES for [(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate 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)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCC[C@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate?

The InChIKey is WALPCNAUGRQAQN-IQVOPNJJSA-N. The full InChI is InChI=1S/C52H93N3O18P2/c1-4-5-20-26-39(56)30-31-41-43(57)34-44(58)42-27-22-18-19-23-28-47(59)68-35-40(71-48(60)29-24-17-15-13-11-9-7-6-8-10-12-14-16-21-25-38(2)3)36-69-74(64,65)73-75(66,67)70-37-45(50(62)49(41)61)72-51(42)55-33-32-46(53)54-52(55)63/h30-33,38-45,49-51,56-58,61-62H,4-29,34-37H2,1-3H3,(H,64,65)(H,66,67)(H2,53,54,63)/b31-30+/t39-,40+,41-,42-,43+,44-,45+,49-,50+,51+/m0/s1.

What are the key properties of [(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate?

[(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate has a molecular weight of 1110.27 g/mol, XLogP of 8.24, 25 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,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]heptacosan-9-yl] 18-methylnonadecanoate is sourced from PubChem (CID 157002293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).