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

C42H79N3O14P2 — CID 46874130

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

[1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate (PubChem CID 46874130) has the molecular formula C42H79N3O14P2 and a molecular weight of 912.05 g/mol. Its IUPAC name is [1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate
• PubChem CID: 46874130
• Molecular Formula: C42H79N3O14P2
• Molecular Weight: 912.05 g/mol
• Exact Mass: 911.50
• IUPAC Name: [1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C42H79N3O14P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-38(46)57-35(32-54-31-27-25-23-21-19-16-14-12-10-8-6-4-2)33-55-60(50,51)59-61(52,53)56-34-36-39(47)40(48)41(58-36)45-30-29-37(43)44-42(45)49/h29-30,35-36,39-41,47-48H,3-28,31-34H2,1-2H3,(H,50,51)(H,52,53)(H2,43,44,49)/t35?,36-,39-,40+,41?/m1/s1
• InChIKey: GYVZMRZFLZNDMY-VHNJABFNSA-N
• XLogP: 8.81
• TPSA: 248.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.05
LogP ≤ 5	8.81
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)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate?

The IUPAC name of [1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate (CID 46874130) is [1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate.

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

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

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

The InChIKey is GYVZMRZFLZNDMY-VHNJABFNSA-N. The full InChI is InChI=1S/C42H79N3O14P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-38(46)57-35(32-54-31-27-25-23-21-19-16-14-12-10-8-6-4-2)33-55-60(50,51)59-61(52,53)56-34-36-39(47)40(48)41(58-36)45-30-29-37(43)44-42(45)49/h29-30,35-36,39-41,47-48H,3-28,31-34H2,1-2H3,(H,50,51)(H,52,53)(H2,43,44,49)/t35?,36-,39-,40+,41?/m1/s1.

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

[1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate has a molecular weight of 912.05 g/mol, XLogP of 8.81, 39 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 46874130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).