[(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(Z,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 14-methylpentadecanoate

C48H83N3O19P2 — CID 157001809

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-[(Z,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 14-methylpentadecanoate

[(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(Z,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 14-methylpentadecanoate (PubChem CID 157001809) 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-[(Z,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 14-methylpentadecanoate.

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-[(Z,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 14-methylpentadecanoate
• PubChem CID: 157001809
• 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-[(Z,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 14-methylpentadecanoate
• 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](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCC(=O)C[C@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C48H83N3O19P2/c1-4-5-14-20-34(52)24-25-37-39(54)29-40(55)38-28-35(53)21-17-18-23-44(57)68-36(30-65-43(56)22-16-13-11-9-7-6-8-10-12-15-19-33(2)3)31-66-71(61,62)70-72(63,64)67-32-41(46(59)45(37)58)69-47(38)51-27-26-42(49)50-48(51)60/h24-27,33-34,36-41,45-47,52,54-55,58-59H,4-23,28-32H2,1-3H3,(H,61,62)(H,63,64)(H2,49,50,60)/b25-24-/t34-,36+,37-,38-,39+,40-,41+,45-,46+,47+/m0/s1
• InChIKey: ZWSFYPSBLPOKHX-ALDAASMZSA-N
• XLogP: 5.86
• TPSA: 343.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.14
LogP ≤ 5	5.86
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-[(Z,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 14-methylpentadecanoate?

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-[(Z,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 14-methylpentadecanoate (CID 157001809) 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-[(Z,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 14-methylpentadecanoate.

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-[(Z,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 14-methylpentadecanoate?

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-[(Z,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 14-methylpentadecanoate 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](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCC(=O)C[C@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O.

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-[(Z,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 14-methylpentadecanoate?

The InChIKey is ZWSFYPSBLPOKHX-ALDAASMZSA-N. The full InChI is InChI=1S/C48H83N3O19P2/c1-4-5-14-20-34(52)24-25-37-39(54)29-40(55)38-28-35(53)21-17-18-23-44(57)68-36(30-65-43(56)22-16-13-11-9-7-6-8-10-12-15-19-33(2)3)31-66-71(61,62)70-72(63,64)67-32-41(46(59)45(37)58)69-47(38)51-27-26-42(49)50-48(51)60/h24-27,33-34,36-41,45-47,52,54-55,58-59H,4-23,28-32H2,1-3H3,(H,61,62)(H,63,64)(H2,49,50,60)/b25-24-/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-[(Z,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 14-methylpentadecanoate?

[(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(Z,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 14-methylpentadecanoate has a molecular weight of 1068.14 g/mol, XLogP of 5.86, 22 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-[(Z,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 14-methylpentadecanoate is sourced from PubChem (CID 157001809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).