S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C28H40FN4O8PS2 — CID 58732333

IUPACS-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESC#Cc1cn([C@@H]2O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12
InChIInChI=1S/C28H40FN4O8PS2/c1-9-17-14-33(22-19(17)21(30)31-16-32-22)23-28(8,29)20(34)18(41-23)15-40-42(37,38-10-12-43-24(35)26(2,3)4)39-11-13-44-25(36)27(5,6)7/h1,14,16,18,20,23,34H,10-13,15H2,2-8H3,(H2,30,31,32)/t18-,20-,23-,28-/m1/s1
InChIKeyAYDDZTNPJOLTNS-HAKIIRDHSA-N
MW674.75 g/mol
LogP4.75
Rot. Bonds12

About S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 58732333) has the molecular formula C28H40FN4O8PS2 and a molecular weight of 674.75 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID58732333
Molecular FormulaC28H40FN4O8PS2
Molecular Weight674.75 g/mol
Exact Mass674.20
IUPAC NameS-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESC#Cc1cn([C@@H]2O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12
InChIInChI=1S/C28H40FN4O8PS2/c1-9-17-14-33(22-19(17)21(30)31-16-32-22)23-28(8,29)20(34)18(41-23)15-40-42(37,38-10-12-43-24(35)26(2,3)4)39-11-13-44-25(36)27(5,6)7/h1,14,16,18,20,23,34H,10-13,15H2,2-8H3,(H2,30,31,32)/t18-,20-,23-,28-/m1/s1
InChIKeyAYDDZTNPJOLTNS-HAKIIRDHSA-N
XLogP4.75
TPSA165.09 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
CID 58732380
[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58732364
methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate
CID 58732420
methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]-3-methylbutanoate;molecular hydrogen
CID 158315638
methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 58732467
S-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 11679069
S-[2-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 46872255
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 123718178
S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 16727864
S-[2-[[(2R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88884541
S-[2-[1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 59504158

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 58732333) is S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is C#Cc1cn([C@@H]2O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12.
What is the InChIKey of S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is AYDDZTNPJOLTNS-HAKIIRDHSA-N. The full InChI is InChI=1S/C28H40FN4O8PS2/c1-9-17-14-33(22-19(17)21(30)31-16-32-22)23-28(8,29)20(34)18(41-23)15-40-42(37,38-10-12-43-24(35)26(2,3)4)39-11-13-44-25(36)27(5,6)7/h1,14,16,18,20,23,34H,10-13,15H2,2-8H3,(H2,30,31,32)/t18-,20-,23-,28-/m1/s1.
What are the key properties of S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 674.75 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 58732333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).