[(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

C38H64N9O13P2SSi2+ — CID 155752904

IUPAC[(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
SMILESCC(C)CNc1nc2c(nnn2[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@@](=S)(OCCC#N)OC[C@H]2C[C@@H](Oc3ccncn3)C[C@@H]2O[P+](=O)O)c(=O)[nH]1
InChIInChI=1S/C38H63N9O13P2SSi2/c1-22(2)18-41-38-43-35-32(36(49)44-38)45-46-47(35)37-34(33(30(19-48)56-37)59-65(25(7)8,26(9)10)60-64(52,23(3)4)24(5)6)58-62(63,53-15-11-13-39)54-20-27-16-28(17-29(27)57-61(50)51)55-31-12-14-40-21-42-31/h12,14,21-30,33-34,37,48,52H,11,15-20H2,1-10H3,(H2-,41,43,44,46,49,50,51)/p+1/t27-,28-,29+,30-,33-,34-,37-,62-/m1/s1
InChIKeyCLMIKONBVBWHRN-KKHLXEMGSA-O
MW1005.17 g/mol
LogP5.63
Rot. Bonds25

About [(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

[(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 (PubChem CID 155752904) has the molecular formula C38H64N9O13P2SSi2+ and a molecular weight of 1005.17 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155752904
Molecular FormulaC38H64N9O13P2SSi2+
Molecular Weight1005.17 g/mol
Exact Mass1004.34
IUPAC Name[(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
SMILESCC(C)CNc1nc2c(nnn2[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@@](=S)(OCCC#N)OC[C@H]2C[C@@H](Oc3ccncn3)C[C@@H]2O[P+](=O)O)c(=O)[nH]1
InChIInChI=1S/C38H63N9O13P2SSi2/c1-22(2)18-41-38-43-35-32(36(49)44-38)45-46-47(35)37-34(33(30(19-48)56-37)59-65(25(7)8,26(9)10)60-64(52,23(3)4)24(5)6)58-62(63,53-15-11-13-39)54-20-27-16-28(17-29(27)57-61(50)51)55-31-12-14-40-21-42-31/h12,14,21-30,33-34,37,48,52H,11,15-20H2,1-10H3,(H2-,41,43,44,46,49,50,51)/p+1/t27-,28-,29+,30-,33-,34-,37-,62-/m1/s1
InChIKeyCLMIKONBVBWHRN-KKHLXEMGSA-O
XLogP5.63
TPSA289.66 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.17
LogP ≤ 55.63
H-Bond Donors ≤ 55
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 [(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 with MolForge

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Related Compounds

[(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)-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
[(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
[(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
hydroxy-[(2R,3S,5S)-5-(hydroxymethyl)-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-oxophosphanium;pyridine
CID 172777476
[(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
N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 157240078
CID 163983433
CID 163983433
[(2R,3R,5S)-5-[[[(2R,3S,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 142610383

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CNc1nc2c(nnn2[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@@](=S)(OCCC#N)OC[C@H]2C[C@@H](Oc3ccncn3)C[C@@H]2O[P+](=O)O)c(=O)[nH]1.
What is the InChIKey of [(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?
The InChIKey is CLMIKONBVBWHRN-KKHLXEMGSA-O. The full InChI is InChI=1S/C38H63N9O13P2SSi2/c1-22(2)18-41-38-43-35-32(36(49)44-38)45-46-47(35)37-34(33(30(19-48)56-37)59-65(25(7)8,26(9)10)60-64(52,23(3)4)24(5)6)58-62(63,53-15-11-13-39)54-20-27-16-28(17-29(27)57-61(50)51)55-31-12-14-40-21-42-31/h12,14,21-30,33-34,37,48,52H,11,15-20H2,1-10H3,(H2-,41,43,44,46,49,50,51)/p+1/t27-,28-,29+,30-,33-,34-,37-,62-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1005.17 g/mol, XLogP of 5.63, 25 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155752904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).