[(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate

C37H60FN3O19P2S2 — CID 175738181

IUPAC[(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](c3c(N)sc(C(N)=O)c3N)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C37H60FN3O19P2S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-24(45)52-17-22(38)29-31(54-19(2)42)32(55-20(3)43)33(56-21(4)44)37(58-29)59-61(49,50)60-62(51,63)53-18-23-27(46)28(47)30(57-23)25-26(39)34(35(40)48)64-36(25)41/h22-23,27-33,37,46-47H,5-18,39,41H2,1-4H3,(H2,40,48)(H,49,50)(H,51,63)/t22-,23+,27-,28+,29?,30-,31+,32-,33+,37-,62?/m0/s1
InChIKeyCSJACUFEBDBKSH-IBKZFNJCSA-N
MW995.97 g/mol
LogP3.64
Rot. Bonds27

About [(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate

[(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate (PubChem CID 175738181) has the molecular formula C37H60FN3O19P2S2 and a molecular weight of 995.97 g/mol. Its IUPAC name is [(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate.

Molecular Properties

Compound Name[(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate
PubChem CID175738181
Molecular FormulaC37H60FN3O19P2S2
Molecular Weight995.97 g/mol
Exact Mass995.27
IUPAC Name[(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](c3c(N)sc(C(N)=O)c3N)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C37H60FN3O19P2S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-24(45)52-17-22(38)29-31(54-19(2)42)32(55-20(3)43)33(56-21(4)44)37(58-29)59-61(49,50)60-62(51,63)53-18-23-27(46)28(47)30(57-23)25-26(39)34(35(40)48)64-36(25)41/h22-23,27-33,37,46-47H,5-18,39,41H2,1-4H3,(H2,40,48)(H,49,50)(H,51,63)/t22-,23+,27-,28+,29?,30-,31+,32-,33+,37-,62?/m0/s1
InChIKeyCSJACUFEBDBKSH-IBKZFNJCSA-N
XLogP3.64
TPSA344.47 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.97
LogP ≤ 53.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate with MolForge

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Related Compounds

[(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate
CID 164787743
9-[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethoxy]-9-oxononanoic acid
CID 167102653
[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] nonanoate
CID 165031355
[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] octadecanoate
CID 175738178
[[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 176613147
[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(4R,6R,6aS)-2,2-dimethyl-4-[6-(tritylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] nonanoate
CID 165031356
[(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate
CID 164787713
[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate
CID 163682360
[(2S)-2-[3,5-diacetyloxy-6-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-2-yl]-2-fluoroethyl] acetate
CID 167120867
[3-[(2-acetyloxy-3,6-dihydroxy-4,5-diphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
CID 10169213
[[(2R,3S,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 176612795
(2S,3S,4R,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-[[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxane-2-carboxylic acid
CID 177458713

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate?
The IUPAC name of [(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate (CID 175738181) is [(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate.
What is the SMILES notation for [(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate?
The canonical SMILES for [(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](c3c(N)sc(C(N)=O)c3N)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate?
The InChIKey is CSJACUFEBDBKSH-IBKZFNJCSA-N. The full InChI is InChI=1S/C37H60FN3O19P2S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-24(45)52-17-22(38)29-31(54-19(2)42)32(55-20(3)43)33(56-21(4)44)37(58-29)59-61(49,50)60-62(51,63)53-18-23-27(46)28(47)30(57-23)25-26(39)34(35(40)48)64-36(25)41/h22-23,27-33,37,46-47H,5-18,39,41H2,1-4H3,(H2,40,48)(H,49,50)(H,51,63)/t22-,23+,27-,28+,29?,30-,31+,32-,33+,37-,62?/m0/s1.
What are the key properties of [(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate?
[(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate has a molecular weight of 995.97 g/mol, XLogP of 3.64, 27 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-fluoro-2-[(3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,4R,5S)-5-(2,4-diamino-5-carbamoylthiophen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate is sourced from PubChem (CID 175738181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).