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

C31H37N5O6Si — CID 136748419

IUPACN-[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
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CO[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C31H37N5O6Si/c1-19(2)26(38)34-29-33-25-22(27(39)35-29)32-18-36(25)28-23(37)24-31(42-28,16-40-24)17-41-43(30(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,23-24,28,37H,16-17H2,1-5H3,(H2,33,34,35,38,39)/t23-,24+,28-,31-/m1/s1
InChIKeyQLXPDSBDRAXISO-GPRWGAKZSA-N
MW603.75 g/mol
LogP2.32
Rot. Bonds8

About 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

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 (PubChem CID 136748419) has the molecular formula C31H37N5O6Si and a molecular weight of 603.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID136748419
Molecular FormulaC31H37N5O6Si
Molecular Weight603.75 g/mol
Exact Mass603.25
IUPAC NameN-[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
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CO[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C31H37N5O6Si/c1-19(2)26(38)34-29-33-25-22(27(39)35-29)32-18-36(25)28-23(37)24-31(42-28,16-40-24)17-41-43(30(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,23-24,28,37H,16-17H2,1-5H3,(H2,33,34,35,38,39)/t23-,24+,28-,31-/m1/s1
InChIKeyQLXPDSBDRAXISO-GPRWGAKZSA-N
XLogP2.32
TPSA140.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.75
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136901632
N-[9-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174045120
2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid
CID 166036312
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethylpropanoyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135798392
N-[9-[(1S,3R,7R)-7-hydroxy-1-(1-methylcyclopropyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167547603
N-[9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-methoxyoxan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508895
N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-phenylethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174151392
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
(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid
CID 166026691

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CO[C@H]3[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is QLXPDSBDRAXISO-GPRWGAKZSA-N. The full InChI is InChI=1S/C31H37N5O6Si/c1-19(2)26(38)34-29-33-25-22(27(39)35-29)32-18-36(25)28-23(37)24-31(42-28,16-40-24)17-41-43(30(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,23-24,28,37H,16-17H2,1-5H3,(H2,33,34,35,38,39)/t23-,24+,28-,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 603.75 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136748419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).