N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C34H46N6O7Si — CID 173237157

IUPACN-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@]2([SiH](c3ccccc3)c3ccccc3)O[C@H](COC(C)(C)C)[C@@H](O)[C@H]2OCCON(C)C)c(=O)[nH]1
InChIInChI=1S/C34H46N6O7Si/c1-22(2)30(42)37-32-36-29-26(31(43)38-32)35-21-40(29)34(48(23-14-10-8-11-15-23)24-16-12-9-13-17-24)28(44-18-19-46-39(6)7)27(41)25(47-34)20-45-33(3,4)5/h8-17,21-22,25,27-28,41,48H,18-20H2,1-7H3,(H2,36,37,38,42,43)/t25-,27-,28-,34+/m1/s1
InChIKeyASJKJEGINNBFMC-UHFCHRPHSA-N
MW678.86 g/mol
LogP1.40
Rot. Bonds13

About N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 173237157) has the molecular formula C34H46N6O7Si and a molecular weight of 678.86 g/mol. Its IUPAC name is N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID173237157
Molecular FormulaC34H46N6O7Si
Molecular Weight678.86 g/mol
Exact Mass678.32
IUPAC NameN-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@]2([SiH](c3ccccc3)c3ccccc3)O[C@H](COC(C)(C)C)[C@@H](O)[C@H]2OCCON(C)C)c(=O)[nH]1
InChIInChI=1S/C34H46N6O7Si/c1-22(2)30(42)37-32-36-29-26(31(43)38-32)35-21-40(29)34(48(23-14-10-8-11-15-23)24-16-12-9-13-17-24)28(44-18-19-46-39(6)7)27(41)25(47-34)20-45-33(3,4)5/h8-17,21-22,25,27-28,41,48H,18-20H2,1-7H3,(H2,36,37,38,42,43)/t25-,27-,28-,34+/m1/s1
InChIKeyASJKJEGINNBFMC-UHFCHRPHSA-N
XLogP1.40
TPSA153.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 139807946
N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxythiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137102505
9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 135496780
N-[9-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136632280
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
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155643406
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(1R,3R,4R,5S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136748419
[(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate
CID 137149025

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 173237157) is N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@]2([SiH](c3ccccc3)c3ccccc3)O[C@H](COC(C)(C)C)[C@@H](O)[C@H]2OCCON(C)C)c(=O)[nH]1.
What is the InChIKey of N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is ASJKJEGINNBFMC-UHFCHRPHSA-N. The full InChI is InChI=1S/C34H46N6O7Si/c1-22(2)30(42)37-32-36-29-26(31(43)38-32)35-21-40(29)34(48(23-14-10-8-11-15-23)24-16-12-9-13-17-24)28(44-18-19-46-39(6)7)27(41)25(47-34)20-45-33(3,4)5/h8-17,21-22,25,27-28,41,48H,18-20H2,1-7H3,(H2,36,37,38,42,43)/t25-,27-,28-,34+/m1/s1.
What are the key properties of N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 678.86 g/mol, XLogP of 1.40, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2S,3R,4R,5R)-3-[2-(dimethylaminooxy)ethoxy]-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 173237157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).