[(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate

C48H83N3O19P2 — CID 156998899

About [(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate

[(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate (PubChem CID 156998899) has the molecular formula C48H83N3O19P2 and a molecular weight of 1068.14 g/mol. Its IUPAC name is [(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate
• PubChem CID: 156998899
• Molecular Formula: C48H83N3O19P2
• Molecular Weight: 1068.14 g/mol
• Exact Mass: 1067.51
• IUPAC Name: [(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](CC(=O)CCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](C=C[C@@H](O)CCCCC)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C48H83N3O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23-43(56)65-31-36-32-66-71(61,62)70-72(63,64)67-33-41-46(59)45(58)37(26-25-34(52)21-17-6-4-2)39(54)30-40(55)38(29-35(53)22-19-20-24-44(57)68-36)47(69-41)51-28-27-42(49)50-48(51)60/h25-28,34,36-41,45-47,52,54-55,58-59H,3-24,29-33H2,1-2H3,(H,61,62)(H,63,64)(H2,49,50,60)/t34-,36+,37-,38-,39+,40-,41+,45-,46+,47+/m0/s1
• InChIKey: HZGQWSFFNFVTFQ-RASMVZTOSA-N
• XLogP: 6.01
• TPSA: 343.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.14
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate?

The IUPAC name of [(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate (CID 156998899) is [(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate.

What is the SMILES notation for [(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate?

The canonical SMILES for [(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](CC(=O)CCCCC(=O)O1)[C@@H](O)C[C@@H](O)[C@H](C=C[C@@H](O)CCCCC)[C@H](O)[C@@H]2O.

What is the InChIKey of [(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate?

The InChIKey is HZGQWSFFNFVTFQ-RASMVZTOSA-N. The full InChI is InChI=1S/C48H83N3O19P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23-43(56)65-31-36-32-66-71(61,62)70-72(63,64)67-33-41-46(59)45(58)37(26-25-34(52)21-17-6-4-2)39(54)30-40(55)38(29-35(53)22-19-20-24-44(57)68-36)47(69-41)51-28-27-42(49)50-48(51)60/h25-28,34,36-41,45-47,52,54-55,58-59H,3-24,29-33H2,1-2H3,(H,61,62)(H,63,64)(H2,49,50,60)/t34-,36+,37-,38-,39+,40-,41+,45-,46+,47+/m0/s1.

What are the key properties of [(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate?

[(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate has a molecular weight of 1068.14 g/mol, XLogP of 6.01, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl hexadecanoate is sourced from PubChem (CID 156998899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).