[(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

C36H56FN6O13P2SSi2+ — CID 155752947

IUPAC[(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
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)[nH]cnc32)O[C@@H]1CO)(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C36H55FN6O13P2SSi2/c1-21(2)60(48,22(3)4)56-61(23(5)6,24(7)8)55-32-29(17-44)52-36(43-16-27(37)31-34(43)41-20-42-35(31)45)33(32)54-58(59,49-13-9-11-38)50-18-25-14-26(15-28(25)53-57(46)47)51-30-10-12-39-19-40-30/h10,12,16,19-26,28-29,32-33,36,44,48H,9,13-15,17-18H2,1-8H3,(H-,41,42,45,46,47)/p+1/t25-,26-,28+,29-,32-,33-,36-,58+/m1/s1
InChIKeyIBDWPILDRBEPPW-YAFOBLKJSA-O
MW950.06 g/mol
LogP5.91
Rot. Bonds22

About [(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

[(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 (PubChem CID 155752947) has the molecular formula C36H56FN6O13P2SSi2+ and a molecular weight of 950.06 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155752947
Molecular FormulaC36H56FN6O13P2SSi2+
Molecular Weight950.06 g/mol
Exact Mass949.26
IUPAC Name[(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
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)[nH]cnc32)O[C@@H]1CO)(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C36H55FN6O13P2SSi2/c1-21(2)60(48,22(3)4)56-61(23(5)6,24(7)8)55-32-29(17-44)52-36(43-16-27(37)31-34(43)41-20-42-35(31)45)33(32)54-58(59,49-13-9-11-38)50-18-25-14-26(15-28(25)53-57(46)47)51-30-10-12-39-19-40-30/h10,12,16,19-26,28-29,32-33,36,44,48H,9,13-15,17-18H2,1-8H3,(H-,41,42,45,46,47)/p+1/t25-,26-,28+,29-,32-,33-,36-,58+/m1/s1
InChIKeyIBDWPILDRBEPPW-YAFOBLKJSA-O
XLogP5.91
TPSA251.85 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.06
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)[nH]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-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?
The InChIKey is IBDWPILDRBEPPW-YAFOBLKJSA-O. The full InChI is InChI=1S/C36H55FN6O13P2SSi2/c1-21(2)60(48,22(3)4)56-61(23(5)6,24(7)8)55-32-29(17-44)52-36(43-16-27(37)31-34(43)41-20-42-35(31)45)33(32)54-58(59,49-13-9-11-38)50-18-25-14-26(15-28(25)53-57(46)47)51-30-10-12-39-19-40-30/h10,12,16,19-26,28-29,32-33,36,44,48H,9,13-15,17-18H2,1-8H3,(H-,41,42,45,46,47)/p+1/t25-,26-,28+,29-,32-,33-,36-,58+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 950.06 g/mol, XLogP of 5.91, 22 rotatable bonds, 4 hydrogen bond donors, and 18 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-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 is sourced from PubChem (CID 155752947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).