[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate

C55H103N3O15P2 — CID 131822801

About [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate (PubChem CID 131822801) has the molecular formula C55H103N3O15P2 and a molecular weight of 1108.38 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-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate.

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-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
• PubChem CID: 131822801
• Molecular Formula: C55H103N3O15P2
• Molecular Weight: 1108.38 g/mol
• Exact Mass: 1107.69
• 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-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C55H103N3O15P2/c1-5-46(4)37-33-29-25-21-17-12-10-8-6-7-9-11-13-18-22-26-30-34-38-50(59)68-42-47(71-51(60)39-35-31-27-23-19-15-14-16-20-24-28-32-36-45(2)3)43-69-74(64,65)73-75(66,67)70-44-48-52(61)53(62)54(72-48)58-41-40-49(56)57-55(58)63/h40-41,45-48,52-54,61-62H,5-39,42-44H2,1-4H3,(H,64,65)(H,66,67)(H2,56,57,63)/t46?,47-,48-,52+,53?,54-/m1/s1
• InChIKey: CORABPRJDOTMGW-PKQUYUGRSA-N
• XLogP: 13.12
• TPSA: 265.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 49
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.38
LogP ≤ 5	13.12
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-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate?

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-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate (CID 131822801) is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate.

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-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate?

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-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC(C)C.

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-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate?

The InChIKey is CORABPRJDOTMGW-PKQUYUGRSA-N. The full InChI is InChI=1S/C55H103N3O15P2/c1-5-46(4)37-33-29-25-21-17-12-10-8-6-7-9-11-13-18-22-26-30-34-38-50(59)68-42-47(71-51(60)39-35-31-27-23-19-15-14-16-20-24-28-32-36-45(2)3)43-69-74(64,65)73-75(66,67)70-44-48-52(61)53(62)54(72-48)58-41-40-49(56)57-55(58)63/h40-41,45-48,52-54,61-62H,5-39,42-44H2,1-4H3,(H,64,65)(H,66,67)(H2,56,57,63)/t46?,47-,48-,52+,53?,54-/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-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate?

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate has a molecular weight of 1108.38 g/mol, XLogP of 13.12, 49 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-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate is sourced from PubChem (CID 131822801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).