2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one

C34H58N6O7Si3 — CID 11204947

IUPAC2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)n(-c4cccc([N+](=O)[O-])c4)c(N)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H58N6O7Si3/c1-32(2,3)48(10,11)44-20-24-26(46-49(12,13)33(4,5)6)27(47-50(14,15)34(7,8)9)30(45-24)38-21-36-25-28(38)37-31(35)39(29(25)41)22-17-16-18-23(19-22)40(42)43/h16-19,21,24,26-27,30H,20H2,1-15H3,(H2,35,37)/t24-,26-,27-,30-/m1/s1
InChIKeyYRDJMZCCDGPVRM-BQOYKFDPSA-N
MW747.13 g/mol
LogP7.77
Rot. Bonds10

About 2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one

2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one (PubChem CID 11204947) has the molecular formula C34H58N6O7Si3 and a molecular weight of 747.13 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one
PubChem CID11204947
Molecular FormulaC34H58N6O7Si3
Molecular Weight747.13 g/mol
Exact Mass746.37
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)n(-c4cccc([N+](=O)[O-])c4)c(N)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H58N6O7Si3/c1-32(2,3)48(10,11)44-20-24-26(46-49(12,13)33(4,5)6)27(47-50(14,15)34(7,8)9)30(45-24)38-21-36-25-28(38)37-31(35)39(29(25)41)22-17-16-18-23(19-22)40(42)43/h16-19,21,24,26-27,30H,20H2,1-15H3,(H2,35,37)/t24-,26-,27-,30-/m1/s1
InChIKeyYRDJMZCCDGPVRM-BQOYKFDPSA-N
XLogP7.77
TPSA158.79 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.13
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14806024
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]formamide
CID 169447560
2-amino-9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydrazinyloxolan-2-yl]-1H-purin-6-one
CID 137059272
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1-benzylpurin-6-one
CID 15403610
[(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate
CID 175942514
9-[(2S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[tert-butyl(dimethyl)silyl]purin-6-amine
CID 6429455
9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-cyclopentylpurin-6-amine
CID 135015562
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(6-thiophen-2-ylpurin-9-yl)oxolan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 11828548
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-(oxiran-2-yl)purin-9-yl]oxolan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 25136518

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one (CID 11204947) is 2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)n(-c4cccc([N+](=O)[O-])c4)c(N)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one?
The InChIKey is YRDJMZCCDGPVRM-BQOYKFDPSA-N. The full InChI is InChI=1S/C34H58N6O7Si3/c1-32(2,3)48(10,11)44-20-24-26(46-49(12,13)33(4,5)6)27(47-50(14,15)34(7,8)9)30(45-24)38-21-36-25-28(38)37-31(35)39(29(25)41)22-17-16-18-23(19-22)40(42)43/h16-19,21,24,26-27,30H,20H2,1-15H3,(H2,35,37)/t24-,26-,27-,30-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one?
2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one has a molecular weight of 747.13 g/mol, XLogP of 7.77, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one is sourced from PubChem (CID 11204947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).