[(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate

C50H87N3O19P2 — CID 157002028

About [(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate

[(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate (PubChem CID 157002028) has the molecular formula C50H87N3O19P2 and a molecular weight of 1096.20 g/mol. Its IUPAC name is [(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate.

Molecular Properties

• Compound Name: [(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate
• PubChem CID: 157002028
• Molecular Formula: C50H87N3O19P2
• Molecular Weight: 1096.20 g/mol
• Exact Mass: 1095.54
• IUPAC Name: [(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate
• SMILES: CCCCC[C@H](O)C=C[C@H]1OC(O)C[C@H](O)[C@@H]2CC=CCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC(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/C50H87N3O19P2/c1-4-5-18-24-37(54)28-29-41-47(59)48(60)42-35-68-74(64,65)72-73(62,63)67-34-38(69-45(57)27-22-15-13-11-9-7-6-8-10-12-14-19-23-36(2)3)33-66-44(56)26-21-17-16-20-25-39(40(55)32-46(58)70-41)49(71-42)53-31-30-43(51)52-50(53)61/h16,20,28-31,36-42,46-49,54-55,58-60H,4-15,17-19,21-27,32-35H2,1-3H3,(H,62,63)(H,64,65)(H2,51,52,61)/t37-,38+,39-,40-,41+,42+,46?,47-,48+,49+/m0/s1
• InChIKey: GVHYITMKVKQJIH-IWVBRIFHSA-N
• XLogP: 6.97
• TPSA: 335.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1096.20
LogP ≤ 5	6.97
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,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate?

The IUPAC name of [(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate (CID 157002028) is [(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate.

What is the SMILES notation for [(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate?

The canonical SMILES for [(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate is CCCCC[C@H](O)C=C[C@H]1OC(O)C[C@H](O)[C@@H]2CC=CCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC(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,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate?

The InChIKey is GVHYITMKVKQJIH-IWVBRIFHSA-N. The full InChI is InChI=1S/C50H87N3O19P2/c1-4-5-18-24-37(54)28-29-41-47(59)48(60)42-35-68-74(64,65)72-73(62,63)67-34-38(69-45(57)27-22-15-13-11-9-7-6-8-10-12-14-19-23-36(2)3)33-66-44(56)26-21-17-16-20-25-39(40(55)32-46(58)70-41)49(71-42)53-31-30-43(51)52-50(53)61/h16,20,28-31,36-42,46-49,54-55,58-60H,4-15,17-19,21-27,32-35H2,1-3H3,(H,62,63)(H,64,65)(H2,51,52,61)/t37-,38+,39-,40-,41+,42+,46?,47-,48+,49+/m0/s1.

What are the key properties of [(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate?

[(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate has a molecular weight of 1096.20 g/mol, XLogP of 6.97, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(3S)-3-hydroxyoct-1-enyl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4λ5,6λ5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl] 16-methylheptadecanoate is sourced from PubChem (CID 157002028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).