disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate

C44H79N5Na2O12P2S — CID 10033980

IUPACdisodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate
SMILESCCCCCCCCCCCCCCCCSCC(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C44H81N5O12P2S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-64-37-38(59-43(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-57-62(53,54)61-63(55,56)58-36-40-39(47-48-45)34-42(60-40)49-32-31-41(50)46-44(49)52;;/h31-32,38-40,42H,3-30,33-37H2,1-2H3,(H,53,54)(H,55,56)(H,46,50,52);;/q;2*+1/p-2/t38?,39-,40+,42+;;/m0../s1
InChIKeySMJUZMKSKQDTTN-GVCCTUFCSA-L
MW1010.13 g/mol
LogP5.11
Rot. Bonds42

About disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate

disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate (PubChem CID 10033980) has the molecular formula C44H79N5Na2O12P2S and a molecular weight of 1010.13 g/mol. Its IUPAC name is disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate.

Molecular Properties

Compound Namedisodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate
PubChem CID10033980
Molecular FormulaC44H79N5Na2O12P2S
Molecular Weight1010.13 g/mol
Exact Mass1009.47
IUPAC Namedisodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate
SMILESCCCCCCCCCCCCCCCCSCC(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C44H81N5O12P2S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-64-37-38(59-43(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-57-62(53,54)61-63(55,56)58-36-40-39(47-48-45)34-42(60-40)49-32-31-41(50)46-44(49)52;;/h31-32,38-40,42H,3-30,33-37H2,1-2H3,(H,53,54)(H,55,56)(H,46,50,52);;/q;2*+1/p-2/t38?,39-,40+,42+;;/m0../s1
InChIKeySMJUZMKSKQDTTN-GVCCTUFCSA-L
XLogP5.11
TPSA247.10 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.13
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate with MolForge

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Related Compounds

[3-[[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 3081908
disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate
CID 23277820
trisodium;[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 170997284
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-decan-2-yloxy-3-methylsulfanylpropyl) hydrogen phosphate
CID 71058335
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10785196
sodium 1-[(2R,4S,5S)-4-azido-5-[[hydroxy(octoxycarbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
CID 102427701
[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(hexadecanoyloxy)methyl]oxolan-3-yl] hexadecanoate
CID 90685973
[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
[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
[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate
CID 57359976
[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
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

Frequently Asked Questions

What is the IUPAC name of disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate?
The IUPAC name of disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate (CID 10033980) is disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate.
What is the SMILES notation for disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate?
The canonical SMILES for disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate is CCCCCCCCCCCCCCCCSCC(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate?
The InChIKey is SMJUZMKSKQDTTN-GVCCTUFCSA-L. The full InChI is InChI=1S/C44H81N5O12P2S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-64-37-38(59-43(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-57-62(53,54)61-63(55,56)58-36-40-39(47-48-45)34-42(60-40)49-32-31-41(50)46-44(49)52;;/h31-32,38-40,42H,3-30,33-37H2,1-2H3,(H,53,54)(H,55,56)(H,46,50,52);;/q;2*+1/p-2/t38?,39-,40+,42+;;/m0../s1.
What are the key properties of disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate?
disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate has a molecular weight of 1010.13 g/mol, XLogP of 5.11, 42 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] (2-hexadecanoyloxy-3-hexadecylsulfanylpropyl) phosphate is sourced from PubChem (CID 10033980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).