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

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

[1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecylsulfanylpropan-2-yl] tetradecanoate (PubChem CID 46875168) has the molecular formula C40H75N3O13P2S and a molecular weight of 900.06 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-tetradecylsulfanylpropan-2-yl] tetradecanoate.

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-tetradecylsulfanylpropan-2-yl] tetradecanoate
PubChem CID	46875168
Molecular Formula	C40H75N3O13P2S
Molecular Weight	900.06 g/mol
Exact Mass	899.45
IUPAC Name	[1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecylsulfanylpropan-2-yl] tetradecanoate
SMILES	CCCCCCCCCCCCCCSCC(COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC
InChI	InChI=1S/C40H75N3O13P2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-59-32-33(54-36(44)26-24-22-20-18-16-14-12-10-8-6-4-2)30-52-57(48,49)56-58(50,51)53-31-34-37(45)38(46)39(55-34)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	PFUZKDXJOQRSCH-VETDSXENSA-N
XLogP	8.74
TPSA	239.19 Å²
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	900.06
LogP ≤ 5	8.74
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'}

Related Compounds

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-tetradecylsulfanylpropan-2-yl] tetradecanoate?

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-tetradecylsulfanylpropan-2-yl] tetradecanoate (CID 46875168) is [1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecylsulfanylpropan-2-yl] tetradecanoate.

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-tetradecylsulfanylpropan-2-yl] tetradecanoate?

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-tetradecylsulfanylpropan-2-yl] tetradecanoate is CCCCCCCCCCCCCCSCC(COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC.

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-tetradecylsulfanylpropan-2-yl] tetradecanoate?

The InChIKey is PFUZKDXJOQRSCH-VETDSXENSA-N. The full InChI is InChI=1S/C40H75N3O13P2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-59-32-33(54-36(44)26-24-22-20-18-16-14-12-10-8-6-4-2)30-52-57(48,49)56-58(50,51)53-31-34-37(45)38(46)39(55-34)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)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecylsulfanylpropan-2-yl] tetradecanoate?

[1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecylsulfanylpropan-2-yl] tetradecanoate has a molecular weight of 900.06 g/mol, XLogP of 8.74, 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)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecylsulfanylpropan-2-yl] tetradecanoate is sourced from PubChem (CID 46875168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).