[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

C47H77N3O16P2 — CID 157001741

About [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (PubChem CID 157001741) has the molecular formula C47H77N3O16P2 and a molecular weight of 1002.09 g/mol. Its IUPAC name is [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• PubChem CID: 157001741
• Molecular Formula: C47H77N3O16P2
• Molecular Weight: 1002.09 g/mol
• Exact Mass: 1001.48
• IUPAC Name: [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C47H77N3O16P2/c1-4-5-6-7-18-23-28-38(51)29-24-19-14-11-12-16-21-26-31-43(53)64-39(34-61-42(52)30-25-20-15-10-8-9-13-17-22-27-37(2)3)35-62-67(57,58)66-68(59,60)63-36-40-44(54)45(55)46(65-40)50-33-32-41(48)49-47(50)56/h5-6,12,14,16,18-19,23-24,29,32-33,37-40,44-46,51,54-55H,4,7-11,13,15,17,20-22,25-28,30-31,34-36H2,1-3H3,(H,57,58)(H,59,60)(H2,48,49,56)/b6-5-,16-12-,19-14-,23-18-,29-24+/t38?,39-,40-,44-,45-,46-/m1/s1
• InChIKey: SKTLSQOEDWPVLX-NJKCZEBESA-N
• XLogP: 7.99
• TPSA: 285.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1002.09
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The IUPAC name of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (CID 157001741) is [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

What is the SMILES notation for [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The canonical SMILES for [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The InChIKey is SKTLSQOEDWPVLX-NJKCZEBESA-N. The full InChI is InChI=1S/C47H77N3O16P2/c1-4-5-6-7-18-23-28-38(51)29-24-19-14-11-12-16-21-26-31-43(53)64-39(34-61-42(52)30-25-20-15-10-8-9-13-17-22-27-37(2)3)35-62-67(57,58)66-68(59,60)63-36-40-44(54)45(55)46(65-40)50-33-32-41(48)49-47(50)56/h5-6,12,14,16,18-19,23-24,29,32-33,37-40,44-46,51,54-55H,4,7-11,13,15,17,20-22,25-28,30-31,34-36H2,1-3H3,(H,57,58)(H,59,60)(H2,48,49,56)/b6-5-,16-12-,19-14-,23-18-,29-24+/t38?,39-,40-,44-,45-,46-/m1/s1.

What are the key properties of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate has a molecular weight of 1002.09 g/mol, XLogP of 7.99, 37 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is sourced from PubChem (CID 157001741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).