[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate

C45H83N3O15P2 — CID 131822890

About [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate

[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate (PubChem CID 131822890) has the molecular formula C45H83N3O15P2 and a molecular weight of 968.11 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-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate.

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-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate
• PubChem CID: 131822890
• Molecular Formula: C45H83N3O15P2
• Molecular Weight: 968.11 g/mol
• Exact Mass: 967.53
• 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-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate
• SMILES: CC(C)CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(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/C45H83N3O15P2/c1-35(2)26-22-18-14-10-6-5-7-13-17-21-25-29-41(50)61-37(32-58-40(49)28-24-20-16-12-9-8-11-15-19-23-27-36(3)4)33-59-64(54,55)63-65(56,57)60-34-38-42(51)43(52)44(62-38)48-31-30-39(46)47-45(48)53/h30-31,35-38,42-44,51-52H,5-29,32-34H2,1-4H3,(H,54,55)(H,56,57)(H2,46,47,53)/t37-,38-,42+,43?,44-/m1/s1
• InChIKey: JAXLGABHCBYPLF-KNCORTHISA-N
• XLogP: 9.21
• TPSA: 265.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.11
LogP ≤ 5	9.21
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-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate?

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-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate (CID 131822890) is [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate.

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-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate?

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-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate is CC(C)CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(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-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate?

The InChIKey is JAXLGABHCBYPLF-KNCORTHISA-N. The full InChI is InChI=1S/C45H83N3O15P2/c1-35(2)26-22-18-14-10-6-5-7-13-17-21-25-29-41(50)61-37(32-58-40(49)28-24-20-16-12-9-8-11-15-19-23-27-36(3)4)33-59-64(54,55)63-65(56,57)60-34-38-42(51)43(52)44(62-38)48-31-30-39(46)47-45(48)53/h30-31,35-38,42-44,51-52H,5-29,32-34H2,1-4H3,(H,54,55)(H,56,57)(H2,46,47,53)/t37-,38-,42+,43?,44-/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-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate?

[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate has a molecular weight of 968.11 g/mol, XLogP of 9.21, 39 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-(14-methylpentadecanoyloxy)propan-2-yl] 15-methylhexadecanoate is sourced from PubChem (CID 131822890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).