[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate

C23H39N3O6S — CID 46945684

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate
SMILESCCSCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H39N3O6S/c1-2-33-15-11-9-7-5-3-4-6-8-10-12-19(27)31-16-17-20(28)21(29)22(32-17)26-14-13-18(24)25-23(26)30/h13-14,17,20-22,28-29H,2-12,15-16H2,1H3,(H2,24,25,30)/t17-,20-,21+,22-/m1/s1
InChIKeyOUQDILDLQNZHLV-HLRQEUIKSA-N
MW485.65 g/mol
LogP2.64
Rot. Bonds16

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate (PubChem CID 46945684) has the molecular formula C23H39N3O6S and a molecular weight of 485.65 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate
PubChem CID46945684
Molecular FormulaC23H39N3O6S
Molecular Weight485.65 g/mol
Exact Mass485.26
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate
SMILESCCSCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H39N3O6S/c1-2-33-15-11-9-7-5-3-4-6-8-10-12-19(27)31-16-17-20(28)21(29)22(32-17)26-14-13-18(24)25-23(26)30/h13-14,17,20-22,28-29H,2-12,15-16H2,1H3,(H2,24,25,30)/t17-,20-,21+,22-/m1/s1
InChIKeyOUQDILDLQNZHLV-HLRQEUIKSA-N
XLogP2.64
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
CID 58492713
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-aminobutanoate
CID 59612645
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-diethylbutanoate
CID 23276777
[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-[[[(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-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecylsulfanylpropan-2-yl] dodecanoate
CID 23277810
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 54550245
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 23276193
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 124526324
disodium;[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-hexadecylsulfanyl-2-tetradecanoyloxypropyl) phosphate
CID 23277820

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate (CID 46945684) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate is CCSCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate?
The InChIKey is OUQDILDLQNZHLV-HLRQEUIKSA-N. The full InChI is InChI=1S/C23H39N3O6S/c1-2-33-15-11-9-7-5-3-4-6-8-10-12-19(27)31-16-17-20(28)21(29)22(32-17)26-14-13-18(24)25-23(26)30/h13-14,17,20-22,28-29H,2-12,15-16H2,1H3,(H2,24,25,30)/t17-,20-,21+,22-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate?
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate has a molecular weight of 485.65 g/mol, XLogP of 2.64, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 12-ethylsulfanyldodecanoate is sourced from PubChem (CID 46945684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).