disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate

C42H77N3Na2O13P2S — CID 23277820

IUPACdisodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate
SMILESCCCCCCCCCCCCCCCCSCC(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(N)nc2=O)C(O)C1O)OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C42H79N3O13P2S.2Na/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-31-61-34-35(56-38(46)28-26-24-22-20-18-14-12-10-8-6-4-2)32-54-59(50,51)58-60(52,53)55-33-36-39(47)40(48)41(57-36)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);;/q;2*+1/p-2
InChIKeyJQWIAWAFXHSJDV-UHFFFAOYSA-L
MW972.08 g/mol
LogP2.27
Rot. Bonds39

About disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate

disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate (PubChem CID 23277820) has the molecular formula C42H77N3Na2O13P2S and a molecular weight of 972.08 g/mol. Its IUPAC name is disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate.

Molecular Properties

Compound Namedisodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate
PubChem CID23277820
Molecular FormulaC42H77N3Na2O13P2S
Molecular Weight972.08 g/mol
Exact Mass971.44
IUPAC Namedisodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate
SMILESCCCCCCCCCCCCCCCCSCC(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(N)nc2=O)C(O)C1O)OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C42H79N3O13P2S.2Na/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-31-61-34-35(56-38(46)28-26-24-22-20-18-14-12-10-8-6-4-2)32-54-59(50,51)58-60(52,53)55-33-36-39(47)40(48)41(57-36)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);;/q;2*+1/p-2
InChIKeyJQWIAWAFXHSJDV-UHFFFAOYSA-L
XLogP2.27
TPSA244.85 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.08
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate
CID 46874716
[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
[1-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecylsulfanylpropan-2-yl] dodecanoate
CID 23277810
[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-octadecylsulfanylpropan-2-yl] hexadecanoate
CID 6913293
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R)-2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl] phosphate
CID 91666377
[1-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate
CID 23277815
[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
[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
[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phosphonooxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139034203
[3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 162928968
[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-tetradec-7-enoyloxypropyl] tetradec-7-enoate
CID 118987294
sodium [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl octadecyl phosphate
CID 170925952

Frequently Asked Questions

What is the IUPAC name of disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate?
The IUPAC name of disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate (CID 23277820) is disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate.
What is the SMILES notation for disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate?
The canonical SMILES for disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate is CCCCCCCCCCCCCCCCSCC(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(N)nc2=O)C(O)C1O)OC(=O)CCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate?
The InChIKey is JQWIAWAFXHSJDV-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H79N3O13P2S.2Na/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-31-61-34-35(56-38(46)28-26-24-22-20-18-14-12-10-8-6-4-2)32-54-59(50,51)58-60(52,53)55-33-36-39(47)40(48)41(57-36)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);;/q;2*+1/p-2.
What are the key properties of disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate?
disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate has a molecular weight of 972.08 g/mol, XLogP of 2.27, 39 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate is sourced from PubChem (CID 23277820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).