[(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] 17-methyloctadecanoate

C48H89N3O15P2 — CID 131822910

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] 17-methyloctadecanoate

[(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] 17-methyloctadecanoate (PubChem CID 131822910) has the molecular formula C48H89N3O15P2 and a molecular weight of 1010.19 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] 17-methyloctadecanoate.

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] 17-methyloctadecanoate
• PubChem CID: 131822910
• Molecular Formula: C48H89N3O15P2
• Molecular Weight: 1010.19 g/mol
• Exact Mass: 1009.58
• 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] 17-methyloctadecanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCC(=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/C48H89N3O15P2/c1-38(2)29-25-21-17-13-9-6-5-7-11-16-20-24-28-32-44(53)64-40(35-61-43(52)31-27-23-19-15-12-8-10-14-18-22-26-30-39(3)4)36-62-67(57,58)66-68(59,60)63-37-41-45(54)46(55)47(65-41)51-34-33-42(49)50-48(51)56/h33-34,38-41,45-47,54-55H,5-32,35-37H2,1-4H3,(H,57,58)(H,59,60)(H2,49,50,56)/t40-,41-,45+,46?,47-/m1/s1
• InChIKey: MKXRVCLJSGBCGX-KTSAPKHVSA-N
• XLogP: 10.39
• TPSA: 265.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.19
LogP ≤ 5	10.39
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)-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] 17-methyloctadecanoate?

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] 17-methyloctadecanoate (CID 131822910) 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] 17-methyloctadecanoate.

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] 17-methyloctadecanoate?

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] 17-methyloctadecanoate is CC(C)CCCCCCCCCCCCCCCC(=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] 17-methyloctadecanoate?

The InChIKey is MKXRVCLJSGBCGX-KTSAPKHVSA-N. The full InChI is InChI=1S/C48H89N3O15P2/c1-38(2)29-25-21-17-13-9-6-5-7-11-16-20-24-28-32-44(53)64-40(35-61-43(52)31-27-23-19-15-12-8-10-14-18-22-26-30-39(3)4)36-62-67(57,58)66-68(59,60)63-37-41-45(54)46(55)47(65-41)51-34-33-42(49)50-48(51)56/h33-34,38-41,45-47,54-55H,5-32,35-37H2,1-4H3,(H,57,58)(H,59,60)(H2,49,50,56)/t40-,41-,45+,46?,47-/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] 17-methyloctadecanoate?

[(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] 17-methyloctadecanoate has a molecular weight of 1010.19 g/mol, XLogP of 10.39, 42 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] 17-methyloctadecanoate is sourced from PubChem (CID 131822910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).