[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate

C47H83N3O15P2 — CID 131822897

About [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate

[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate (PubChem CID 131822897) has the molecular formula C47H83N3O15P2 and a molecular weight of 992.13 g/mol. Its IUPAC name is [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
• PubChem CID: 131822897
• Molecular Formula: C47H83N3O15P2
• Molecular Weight: 992.13 g/mol
• Exact Mass: 991.53
• IUPAC Name: [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O
• InChI: InChI=1S/C47H83N3O15P2/c1-4-5-6-7-8-9-10-11-12-13-16-20-23-26-29-32-43(52)63-39(35-60-42(51)31-28-25-22-19-17-14-15-18-21-24-27-30-38(2)3)36-61-66(56,57)65-67(58,59)62-37-40-44(53)45(54)46(64-40)50-34-33-41(48)49-47(50)55/h9-12,33-34,38-40,44-46,53-54H,4-8,13-32,35-37H2,1-3H3,(H,56,57)(H,58,59)(H2,48,49,55)/b10-9-,12-11-/t39-,40-,44+,45?,46-/m1/s1
• InChIKey: YHAIELFAJVDDQF-VAKFDSNKSA-N
• XLogP: 9.69
• TPSA: 265.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.13
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

The IUPAC name of [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate (CID 131822897) is [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate.

What is the SMILES notation for [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

The canonical SMILES for [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O.

What is the InChIKey of [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

The InChIKey is YHAIELFAJVDDQF-VAKFDSNKSA-N. The full InChI is InChI=1S/C47H83N3O15P2/c1-4-5-6-7-8-9-10-11-12-13-16-20-23-26-29-32-43(52)63-39(35-60-42(51)31-28-25-22-19-17-14-15-18-21-24-27-30-38(2)3)36-61-66(56,57)65-67(58,59)62-37-40-44(53)45(54)46(64-40)50-34-33-41(48)49-47(50)55/h9-12,33-34,38-40,44-46,53-54H,4-8,13-32,35-37H2,1-3H3,(H,56,57)(H,58,59)(H2,48,49,55)/b10-9-,12-11-/t39-,40-,44+,45?,46-/m1/s1.

What are the key properties of [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate?

[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate has a molecular weight of 992.13 g/mol, XLogP of 9.69, 40 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate is sourced from PubChem (CID 131822897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).