[(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium

C37H58FN6O13P2SSi2+ — CID 155752966

IUPAC[(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium
SMILESCC(C)[Si](O)(O[Si](O[C@H]1[C@@H](O[P@](=S)(OCCC#N)OC[C@H]2C[C@@H](Oc3ccncn3)C[C@@H]2O[P+](=O)O)[C@H](n2cc(F)c3c(=O)n(C)cnc32)O[C@@H]1CO)(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C37H57FN6O13P2SSi2/c1-22(2)61(49,23(3)4)57-62(24(5)6,25(7)8)56-33-30(18-45)53-37(44-17-28(38)32-35(44)42-21-43(9)36(32)46)34(33)55-59(60,50-14-10-12-39)51-19-26-15-27(16-29(26)54-58(47)48)52-31-11-13-40-20-41-31/h11,13,17,20-27,29-30,33-34,37,45,49H,10,14-16,18-19H2,1-9H3/p+1/t26-,27-,29+,30-,33-,34-,37-,59+/m1/s1
InChIKeyIJSQNLKSFVIISQ-USMUKPFMSA-O
MW964.08 g/mol
LogP5.92
Rot. Bonds22

About [(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium

[(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium (PubChem CID 155752966) has the molecular formula C37H58FN6O13P2SSi2+ and a molecular weight of 964.08 g/mol. Its IUPAC name is [(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium
PubChem CID155752966
Molecular FormulaC37H58FN6O13P2SSi2+
Molecular Weight964.08 g/mol
Exact Mass963.28
IUPAC Name[(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium
SMILESCC(C)[Si](O)(O[Si](O[C@H]1[C@@H](O[P@](=S)(OCCC#N)OC[C@H]2C[C@@H](Oc3ccncn3)C[C@@H]2O[P+](=O)O)[C@H](n2cc(F)c3c(=O)n(C)cnc32)O[C@@H]1CO)(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C37H57FN6O13P2SSi2/c1-22(2)61(49,23(3)4)57-62(24(5)6,25(7)8)56-33-30(18-45)53-37(44-17-28(38)32-35(44)42-21-43(9)36(32)46)34(33)55-59(60,50-14-10-12-39)51-19-26-15-27(16-29(26)54-58(47)48)52-31-11-13-40-20-41-31/h11,13,17,20-27,29-30,33-34,37,45,49H,10,14-16,18-19H2,1-9H3/p+1/t26-,27-,29+,30-,33-,34-,37-,59+/m1/s1
InChIKeyIJSQNLKSFVIISQ-USMUKPFMSA-O
XLogP5.92
TPSA240.99 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.08
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium with MolForge

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Related Compounds

[(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium
CID 155752947
[(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)-2-[5-(2-methylpropylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium
CID 155752904
[(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)-2-[5-(2-methylpropylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium
CID 155752873
5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 162427053
[(1R,2S,3R,5R)-5-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphoryl]oxymethyl]-2-fluoro-3-(1,3,5-triazin-2-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 155752956
[(1R,2S,3R,5R)-5-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-fluoro-3-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 155752955
[(2R,3R,4R,5R)-2-[[[(6aR,8R,9S,9aR)-8-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-9-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-5-(6-benzamidopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;1,2-benzodithiol-3-one;5-ethylsulfanyl-2H-tetrazole;methyl 2,2,2-trifluoroacetate
CID 162207658
[(1S,2R,4R)-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-(pyrimidin-4-ylamino)cyclopentyl]oxy-hydroxy-oxophosphanium
CID 155663652
[(1S,2R,4R)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]-hydroxy-oxophosphanium
CID 174244025
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 153406559
ethane;5-fluoro-7-[(3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 142588262
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-(7-oxo-6H-imidazo[4,5-d]pyridazin-3-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 140856535

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium (CID 155752966) is [(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium is CC(C)[Si](O)(O[Si](O[C@H]1[C@@H](O[P@](=S)(OCCC#N)OC[C@H]2C[C@@H](Oc3ccncn3)C[C@@H]2O[P+](=O)O)[C@H](n2cc(F)c3c(=O)n(C)cnc32)O[C@@H]1CO)(C(C)C)C(C)C)C(C)C.
What is the InChIKey of [(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium?
The InChIKey is IJSQNLKSFVIISQ-USMUKPFMSA-O. The full InChI is InChI=1S/C37H57FN6O13P2SSi2/c1-22(2)61(49,23(3)4)57-62(24(5)6,25(7)8)56-33-30(18-45)53-37(44-17-28(38)32-35(44)42-21-43(9)36(32)46)34(33)55-59(60,50-14-10-12-39)51-19-26-15-27(16-29(26)54-58(47)48)52-31-11-13-40-20-41-31/h11,13,17,20-27,29-30,33-34,37,45,49H,10,14-16,18-19H2,1-9H3/p+1/t26-,27-,29+,30-,33-,34-,37-,59+/m1/s1.
What are the key properties of [(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium?
[(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium has a molecular weight of 964.08 g/mol, XLogP of 5.92, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-2-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 155752966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).