[(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

C52H66FN5O14P2S — CID 165031356

IUPAC[(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
SMILESCCCCCCCCC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccccc5)ncnc43)C3OC(C)(C)O[C@H]32)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C52H66FN5O14P2S/c1-7-8-9-10-11-21-28-41(60)64-29-39(53)43-33(2)34(3)44(66-35(4)59)50(68-43)71-73(61,62)72-74(63,75)65-30-40-45-46(70-51(5,6)69-45)49(67-40)58-32-56-42-47(54-31-55-48(42)58)57-52(36-22-15-12-16-23-36,37-24-17-13-18-25-37)38-26-19-14-20-27-38/h12-20,22-27,31-34,39-40,43-46,49-50H,7-11,21,28-30H2,1-6H3,(H,61,62)(H,63,75)(H,54,55,57)/t33-,34-,39-,40+,43?,44?,45-,46?,49+,50-,74?/m0/s1
InChIKeyDNFRBIBYSXAOHK-JYTAKZTLSA-N
MW1098.13 g/mol
LogP9.58
Rot. Bonds24

About [(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

[(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 (PubChem CID 165031356) has the molecular formula C52H66FN5O14P2S and a molecular weight of 1098.13 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID165031356
Molecular FormulaC52H66FN5O14P2S
Molecular Weight1098.13 g/mol
Exact Mass1097.38
IUPAC Name[(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
SMILESCCCCCCCCC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccccc5)ncnc43)C3OC(C)(C)O[C@H]32)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C52H66FN5O14P2S/c1-7-8-9-10-11-21-28-41(60)64-29-39(53)43-33(2)34(3)44(66-35(4)59)50(68-43)71-73(61,62)72-74(63,75)65-30-40-45-46(70-51(5,6)69-45)49(67-40)58-32-56-42-47(54-31-55-48(42)58)57-52(36-22-15-12-16-23-36,37-24-17-13-18-25-37)38-26-19-14-20-27-38/h12-20,22-27,31-34,39-40,43-46,49-50H,7-11,21,28-30H2,1-6H3,(H,61,62)(H,63,75)(H,54,55,57)/t33-,34-,39-,40+,43?,44?,45-,46?,49+,50-,74?/m0/s1
InChIKeyDNFRBIBYSXAOHK-JYTAKZTLSA-N
XLogP9.58
TPSA230.37 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.13
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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] acetate
CID 163682360
[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 157130961
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
CID 153285925
[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641
2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid
CID 172710212
[(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
[(2R)-2-[(3S,4S,6S)-6-[[[(4S,6R,6aS)-6-(6-aminopurin-9-yl)-4-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]-2-acetyloxyethyl] acetate;[(2S)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[(2R)-2-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]ethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,4S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 162082245
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(NC(c5ccccc5)(c5ccccc5)c5ccccc5)ncnc43)C3OC(C)(C)O[C@H]32)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is DNFRBIBYSXAOHK-JYTAKZTLSA-N. The full InChI is InChI=1S/C52H66FN5O14P2S/c1-7-8-9-10-11-21-28-41(60)64-29-39(53)43-33(2)34(3)44(66-35(4)59)50(68-43)71-73(61,62)72-74(63,75)65-30-40-45-46(70-51(5,6)69-45)49(67-40)58-32-56-42-47(54-31-55-48(42)58)57-52(36-22-15-12-16-23-36,37-24-17-13-18-25-37)38-26-19-14-20-27-38/h12-20,22-27,31-34,39-40,43-46,49-50H,7-11,21,28-30H2,1-6H3,(H,61,62)(H,63,75)(H,54,55,57)/t33-,34-,39-,40+,43?,44?,45-,46?,49+,50-,74?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1098.13 g/mol, XLogP of 9.58, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 165031356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).