[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate

C40H75N3O14P2 — CID 10033635

About [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate

[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate (PubChem CID 10033635) has the molecular formula C40H75N3O14P2 and a molecular weight of 883.99 g/mol. Its IUPAC name is [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate.

Molecular Properties

• Compound Name: [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate
• PubChem CID: 10033635
• Molecular Formula: C40H75N3O14P2
• Molecular Weight: 883.99 g/mol
• Exact Mass: 883.47
• IUPAC Name: [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C40H75N3O14P2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-29-52-30-33(55-36(44)26-24-22-20-18-12-10-8-6-4-2)31-53-58(48,49)57-59(50,51)54-32-34-37(45)38(46)39(56-34)43-28-27-35(41)42-40(43)47/h27-28,33-34,37-39,45-46H,3-26,29-32H2,1-2H3,(H,48,49)(H,50,51)(H2,41,42,47)/t33?,34-,37-,38+,39-/m1/s1
• InChIKey: XJUYVLCZUNYEQN-ABHOMSKOSA-N
• XLogP: 8.03
• TPSA: 248.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.99
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate?

The IUPAC name of [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate (CID 10033635) is [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate.

What is the SMILES notation for [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate?

The canonical SMILES for [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate?

The InChIKey is XJUYVLCZUNYEQN-ABHOMSKOSA-N. The full InChI is InChI=1S/C40H75N3O14P2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-29-52-30-33(55-36(44)26-24-22-20-18-12-10-8-6-4-2)31-53-58(48,49)57-59(50,51)54-32-34-37(45)38(46)39(56-34)43-28-27-35(41)42-40(43)47/h27-28,33-34,37-39,45-46H,3-26,29-32H2,1-2H3,(H,48,49)(H,50,51)(H2,41,42,47)/t33?,34-,37-,38+,39-/m1/s1.

What are the key properties of [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate?

[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate has a molecular weight of 883.99 g/mol, XLogP of 8.03, 37 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate is sourced from PubChem (CID 10033635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).