[(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

C38H64FN10O13P2Si2+ — CID 155752956

IUPAC[(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
SMILESCC(C)CNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)[C@H]2O[P@@](=O)(OCCC#N)OC[C@H]2C[C@@H](Nc3ncncn3)[C@H](F)[C@@H]2O[P+](=O)O)c(=O)[nH]1
InChIInChI=1S/C38H63FN10O13P2Si2/c1-21(2)15-42-38-47-34-30(35(51)48-38)45-20-49(34)36-33(32(28(16-50)58-36)61-66(24(7)8,25(9)10)62-65(55,22(3)4)23(5)6)60-64(54,56-13-11-12-40)57-17-26-14-27(29(39)31(26)59-63(52)53)46-37-43-18-41-19-44-37/h18-29,31-33,36,50,55H,11,13-17H2,1-10H3,(H3-,41,42,43,44,46,47,48,51,52,53)/p+1/t26-,27-,28-,29+,31-,32-,33-,36-,64+/m1/s1
InChIKeyLIRDXNNRNTZQDY-IOYXDGSASA-O
MW1006.10 g/mol
LogP5.49
Rot. Bonds25

About [(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

[(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 (PubChem CID 155752956) has the molecular formula C38H64FN10O13P2Si2+ and a molecular weight of 1006.10 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155752956
Molecular FormulaC38H64FN10O13P2Si2+
Molecular Weight1006.10 g/mol
Exact Mass1005.36
IUPAC Name[(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
SMILESCC(C)CNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)[C@H]2O[P@@](=O)(OCCC#N)OC[C@H]2C[C@@H](Nc3ncncn3)[C@H](F)[C@@H]2O[P+](=O)O)c(=O)[nH]1
InChIInChI=1S/C38H63FN10O13P2Si2/c1-21(2)15-42-38-47-34-30(35(51)48-38)45-20-49(34)36-33(32(28(16-50)58-36)61-66(24(7)8,25(9)10)62-65(55,22(3)4)23(5)6)60-64(54,56-13-11-12-40)57-17-26-14-27(29(39)31(26)59-63(52)53)46-37-43-18-41-19-44-37/h18-29,31-33,36,50,55H,11,13-17H2,1-10H3,(H3-,41,42,43,44,46,47,48,51,52,53)/p+1/t26-,27-,28-,29+,31-,32-,33-,36-,64+/m1/s1
InChIKeyLIRDXNNRNTZQDY-IOYXDGSASA-O
XLogP5.49
TPSA309.53 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001006.10
LogP ≤ 55.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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 [(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 with MolForge

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Related Compounds

[(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
[(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
[(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-[[[(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-[(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
[(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
[(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137123178
[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
CID 154622092
[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137133626
[(3R,4R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] [(3R,4R)-3-[2-cyanoethoxy(prop-2-enoxy)phosphoryl]oxy-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 3-cyanopropyl phosphate
CID 154622090
[(2R,3S,4R,5R)-2-[[[(1R,3R,4S,6R,7R)-6-(6-benzamidopurin-9-yl)-2,2-difluoro-4-(hydroxymethyl)-1-methyl-5-oxaspiro[2.4]heptan-7-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 174022995
[(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate
CID 167078581

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)[C@H]2O[P@@](=O)(OCCC#N)OC[C@H]2C[C@@H](Nc3ncncn3)[C@H](F)[C@@H]2O[P+](=O)O)c(=O)[nH]1.
What is the InChIKey of [(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?
The InChIKey is LIRDXNNRNTZQDY-IOYXDGSASA-O. The full InChI is InChI=1S/C38H63FN10O13P2Si2/c1-21(2)15-42-38-47-34-30(35(51)48-38)45-20-49(34)36-33(32(28(16-50)58-36)61-66(24(7)8,25(9)10)62-65(55,22(3)4)23(5)6)60-64(54,56-13-11-12-40)57-17-26-14-27(29(39)31(26)59-63(52)53)46-37-43-18-41-19-44-37/h18-29,31-33,36,50,55H,11,13-17H2,1-10H3,(H3-,41,42,43,44,46,47,48,51,52,53)/p+1/t26-,27-,28-,29+,31-,32-,33-,36-,64+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1006.10 g/mol, XLogP of 5.49, 25 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155752956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).