[(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium

C45H50N5O9PSi — CID 159510699

IUPAC[(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium
SMILESC=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P+](=O)[O-])C(OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C45H50N5O9PSi/c1-29(30-15-11-9-12-16-30)47-43-48-40-37(41(51)49-43)46-28-50(40)42-39(59-61(7,8)44(2,3)4)38(36(57-42)27-56-60(52)53)58-45(31-17-13-10-14-18-31,32-19-23-34(54-5)24-20-32)33-21-25-35(55-6)26-22-33/h9-26,28,36,38-39,42H,1,27H2,2-8H3,(H2,47,48,49,51)/t36-,38?,39+,42-/m1/s1
InChIKeyCYOXOJKGFNBJHY-UXTJEODMSA-N
MW863.98 g/mol
LogP7.92
Rot. Bonds16

About [(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium

[(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium (PubChem CID 159510699) has the molecular formula C45H50N5O9PSi and a molecular weight of 863.98 g/mol. Its IUPAC name is [(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium.

Molecular Properties

Compound Name[(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium
PubChem CID159510699
Molecular FormulaC45H50N5O9PSi
Molecular Weight863.98 g/mol
Exact Mass863.31
IUPAC Name[(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium
SMILESC=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P+](=O)[O-])C(OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C45H50N5O9PSi/c1-29(30-15-11-9-12-16-30)47-43-48-40-37(41(51)49-43)46-28-50(40)42-39(59-61(7,8)44(2,3)4)38(36(57-42)27-56-60(52)53)58-45(31-17-13-10-14-18-31,32-19-23-34(54-5)24-20-32)33-21-25-35(55-6)26-22-33/h9-26,28,36,38-39,42H,1,27H2,2-8H3,(H2,47,48,49,51)/t36-,38?,39+,42-/m1/s1
InChIKeyCYOXOJKGFNBJHY-UXTJEODMSA-N
XLogP7.92
TPSA171.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.98
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 136704261
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 137095873
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699523
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 136702798
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile
CID 136868515
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137225718
N-[9-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153293727
9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(tritylsulfanylamino)-1H-purin-6-one
CID 135474573
2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135491703
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium?
The IUPAC name of [(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium (CID 159510699) is [(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium.
What is the SMILES notation for [(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium?
The canonical SMILES for [(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium is C=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P+](=O)[O-])C(OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of [(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium?
The InChIKey is CYOXOJKGFNBJHY-UXTJEODMSA-N. The full InChI is InChI=1S/C45H50N5O9PSi/c1-29(30-15-11-9-12-16-30)47-43-48-40-37(41(51)49-43)46-28-50(40)42-39(59-61(7,8)44(2,3)4)38(36(57-42)27-56-60(52)53)58-45(31-17-13-10-14-18-31,32-19-23-34(54-5)24-20-32)33-21-25-35(55-6)26-22-33/h9-26,28,36,38-39,42H,1,27H2,2-8H3,(H2,47,48,49,51)/t36-,38?,39+,42-/m1/s1.
What are the key properties of [(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium?
[(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium has a molecular weight of 863.98 g/mol, XLogP of 7.92, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-oxo-2-(1-phenylethenylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium is sourced from PubChem (CID 159510699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).