[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate

C48H89N3O15P2 — CID 131822751

About [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate

[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate (PubChem CID 131822751) 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-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate.

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-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate
• PubChem CID: 131822751
• 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-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate
• SMILES: CCC(C)CCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C48H89N3O15P2/c1-5-39(4)30-26-22-18-15-16-19-23-27-31-43(52)61-35-40(64-44(53)32-28-24-20-14-12-10-8-6-7-9-11-13-17-21-25-29-38(2)3)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)/t39?,40-,41-,45+,46?,47-/m1/s1
• InChIKey: CXFVRQSWJBZNST-DJYRTNJZSA-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-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate?

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-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate (CID 131822751) is [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate.

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-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate?

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-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate is CCC(C)CCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCCC(C)C.

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-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate?

The InChIKey is CXFVRQSWJBZNST-DJYRTNJZSA-N. The full InChI is InChI=1S/C48H89N3O15P2/c1-5-39(4)30-26-22-18-15-16-19-23-27-31-43(52)61-35-40(64-44(53)32-28-24-20-14-12-10-8-6-7-9-11-13-17-21-25-29-38(2)3)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)/t39?,40-,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-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate?

[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate 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-(12-methyltetradecanoyloxy)propan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 131822751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).