[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate

C46H85N3O15P2 — CID 131822757

About [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate (PubChem CID 131822757) has the molecular formula C46H85N3O15P2 and a molecular weight of 982.14 g/mol. Its IUPAC name is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate
• PubChem CID: 131822757
• Molecular Formula: C46H85N3O15P2
• Molecular Weight: 982.14 g/mol
• Exact Mass: 981.55
• IUPAC Name: [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate
• SMILES: CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C46H85N3O15P2/c1-5-36(3)27-23-19-15-11-7-9-13-17-21-25-29-41(50)59-33-38(62-42(51)30-26-22-18-14-10-8-12-16-20-24-28-37(4)6-2)34-60-65(55,56)64-66(57,58)61-35-39-43(52)44(53)45(63-39)49-32-31-40(47)48-46(49)54/h31-32,36-39,43-45,52-53H,5-30,33-35H2,1-4H3,(H,55,56)(H,57,58)(H2,47,48,54)/t36?,37?,38-,39-,43+,44?,45-/m1/s1
• InChIKey: QELPVXMXXLDUIN-RETRCLMVSA-N
• XLogP: 9.60
• TPSA: 265.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.14
LogP ≤ 5	9.60
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate?

The IUPAC name of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate (CID 131822757) is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate.

What is the SMILES notation for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate?

The canonical SMILES for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate is CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate?

The InChIKey is QELPVXMXXLDUIN-RETRCLMVSA-N. The full InChI is InChI=1S/C46H85N3O15P2/c1-5-36(3)27-23-19-15-11-7-9-13-17-21-25-29-41(50)59-33-38(62-42(51)30-26-22-18-14-10-8-12-16-20-24-28-37(4)6-2)34-60-65(55,56)64-66(57,58)61-35-39-43(52)44(53)45(63-39)49-32-31-40(47)48-46(49)54/h31-32,36-39,43-45,52-53H,5-30,33-35H2,1-4H3,(H,55,56)(H,57,58)(H2,47,48,54)/t36?,37?,38-,39-,43+,44?,45-/m1/s1.

What are the key properties of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate?

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate has a molecular weight of 982.14 g/mol, XLogP of 9.60, 40 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate is sourced from PubChem (CID 131822757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).