[(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-methylhexadecanoate

C49H85N3O19P2 — CID 157001082

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-methylhexadecanoate

[(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-methylhexadecanoate (PubChem CID 157001082) has the molecular formula C49H85N3O19P2 and a molecular weight of 1082.17 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-methylhexadecanoate.

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-methylhexadecanoate
• PubChem CID: 157001082
• Molecular Formula: C49H85N3O19P2
• Molecular Weight: 1082.17 g/mol
• Exact Mass: 1081.53
• 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-methylhexadecanoate
• 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)CC)OC(=O)CCCCC(=O)C[C@H]([C@H](n3ccc(N)nc3=O)O2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C49H85N3O19P2/c1-4-6-15-21-35(53)25-26-38-40(55)30-41(56)39-29-36(54)22-18-19-24-45(58)69-37(31-66-44(57)23-17-14-12-10-8-7-9-11-13-16-20-34(3)5-2)32-67-72(62,63)71-73(64,65)68-33-42(47(60)46(38)59)70-48(39)52-28-27-43(50)51-49(52)61/h25-28,34-35,37-42,46-48,53,55-56,59-60H,4-24,29-33H2,1-3H3,(H,62,63)(H,64,65)(H2,50,51,61)/b26-25-/t34?,35-,37+,38-,39-,40+,41-,42+,46-,47+,48+/m0/s1
• InChIKey: VLNHFALSTUSQLV-OWARDOCYSA-N
• XLogP: 6.25
• TPSA: 343.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1082.17
LogP ≤ 5	6.25
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-methylhexadecanoate?

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-methylhexadecanoate (CID 157001082) 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-methylhexadecanoate.

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-methylhexadecanoate?

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-methylhexadecanoate 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)CC)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-methylhexadecanoate?

The InChIKey is VLNHFALSTUSQLV-OWARDOCYSA-N. The full InChI is InChI=1S/C49H85N3O19P2/c1-4-6-15-21-35(53)25-26-38-40(55)30-41(56)39-29-36(54)22-18-19-24-45(58)69-37(31-66-44(57)23-17-14-12-10-8-7-9-11-13-16-20-34(3)5-2)32-67-72(62,63)71-73(64,65)68-33-42(47(60)46(38)59)70-48(39)52-28-27-43(50)51-49(52)61/h25-28,34-35,37-42,46-48,53,55-56,59-60H,4-24,29-33H2,1-3H3,(H,62,63)(H,64,65)(H2,50,51,61)/b26-25-/t34?,35-,37+,38-,39-,40+,41-,42+,46-,47+,48+/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-methylhexadecanoate?

[(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-methylhexadecanoate has a molecular weight of 1082.17 g/mol, XLogP of 6.25, 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-[(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-methylhexadecanoate is sourced from PubChem (CID 157001082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).