[(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate

C53H89N3O17P2 — CID 157002332

About [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate

[(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate (PubChem CID 157002332) has the molecular formula C53H89N3O17P2 and a molecular weight of 1102.25 g/mol. Its IUPAC name is [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate.

Molecular Properties

• Compound Name: [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate
• PubChem CID: 157002332
• Molecular Formula: C53H89N3O17P2
• Molecular Weight: 1102.25 g/mol
• Exact Mass: 1101.57
• IUPAC Name: [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate
• SMILES: CCCCC[C@H](O)C=C[C@H]1C(=O)C=C[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(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/C53H89N3O17P2/c1-4-5-21-28-42(57)32-33-44-45(58)34-31-41-27-23-19-20-25-30-49(60)71-43(37-68-48(59)29-24-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-40(2)3)38-69-74(64,65)73-75(66,67)70-39-46(51(62)50(44)61)72-52(41)56-36-35-47(54)55-53(56)63/h19,23,31-36,40-44,46,50-52,57,61-62H,4-18,20-22,24-30,37-39H2,1-3H3,(H,64,65)(H,66,67)(H2,54,55,63)/t41-,42-,43+,44-,46+,50-,51+,52+/m0/s1
• InChIKey: DNXGSBADXMMORT-FBRDDBADSA-N
• XLogP: 9.42
• TPSA: 302.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1102.25
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate?

The IUPAC name of [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate (CID 157002332) is [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate.

What is the SMILES notation for [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate?

The canonical SMILES for [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate is CCCCC[C@H](O)C=C[C@H]1C(=O)C=C[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(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,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate?

The InChIKey is DNXGSBADXMMORT-FBRDDBADSA-N. The full InChI is InChI=1S/C53H89N3O17P2/c1-4-5-21-28-42(57)32-33-44-45(58)34-31-41-27-23-19-20-25-30-49(60)71-43(37-68-48(59)29-24-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-40(2)3)38-69-74(64,65)73-75(66,67)70-39-46(51(62)50(44)61)72-52(41)56-36-35-47(54)55-53(56)63/h19,23,31-36,40-44,46,50-52,57,61-62H,4-18,20-22,24-30,37-39H2,1-3H3,(H,64,65)(H,66,67)(H2,54,55,63)/t41-,42-,43+,44-,46+,50-,51+,52+/m0/s1.

What are the key properties of [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate?

[(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate has a molecular weight of 1102.25 g/mol, XLogP of 9.42, 27 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,18S,22R,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,23,24-tetrahydroxy-22-[(3S)-3-hydroxyoct-1-enyl]-4,6,11,21-tetraoxo-3,5,7,10,25-pentaoxa-4λ5,6λ5-diphosphabicyclo[16.6.2]hexacosa-15,19-dien-9-yl]methyl 19-methylicosanoate is sourced from PubChem (CID 157002332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).