(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile

C26H45N7O3Si2 — CID 175677754

IUPAC(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C#N)O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H45N7O3Si2/c1-24(2,3)37(7,8)34-15-26(14-27)18(36-38(9,10)25(4,5)6)13-19(35-26)33-16-29-20-21(30-17-11-12-17)31-23(28)32-22(20)33/h16-19H,11-13,15H2,1-10H3,(H3,28,30,31,32)/t18-,19+,26+/m0/s1
InChIKeyUBUHLNWHXBMOAM-GNBJCERTSA-N
MW559.86 g/mol
LogP5.58
Rot. Bonds8

About (2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile

(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile (PubChem CID 175677754) has the molecular formula C26H45N7O3Si2 and a molecular weight of 559.86 g/mol. Its IUPAC name is (2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile
PubChem CID175677754
Molecular FormulaC26H45N7O3Si2
Molecular Weight559.86 g/mol
Exact Mass559.31
IUPAC Name(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C#N)O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H45N7O3Si2/c1-24(2,3)37(7,8)34-15-26(14-27)18(36-38(9,10)25(4,5)6)13-19(35-26)33-16-29-20-21(30-17-11-12-17)31-23(28)32-22(20)33/h16-19H,11-13,15H2,1-10H3,(H3,28,30,31,32)/t18-,19+,26+/m0/s1
InChIKeyUBUHLNWHXBMOAM-GNBJCERTSA-N
XLogP5.58
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.86
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile with MolForge

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Related Compounds

N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide
CID 175677736
4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile
CID 101489571
5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
CID 175847381
9-[5-(aminomethyl)oxolan-2-yl]-6-N-cyclopropylpurine-2,6-diamine
CID 123996190
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-2-yl]methanol
CID 18650236
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 155685028
(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165909
N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 136814632
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-propylpentanoate
CID 168782792
[4-[[9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxolan-2-yl]-2-fluoropurin-6-yl]amino]-4-oxobutyl] dodecanoate
CID 174095414
9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine
CID 11192108
[(2S,5R)-5-[2-amino-6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 56967848

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile?
The IUPAC name of (2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile (CID 175677754) is (2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile?
The canonical SMILES for (2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile is CC(C)(C)[Si](C)(C)OC[C@@]1(C#N)O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile?
The InChIKey is UBUHLNWHXBMOAM-GNBJCERTSA-N. The full InChI is InChI=1S/C26H45N7O3Si2/c1-24(2,3)37(7,8)34-15-26(14-27)18(36-38(9,10)25(4,5)6)13-19(35-26)33-16-29-20-21(30-17-11-12-17)31-23(28)32-22(20)33/h16-19H,11-13,15H2,1-10H3,(H3,28,30,31,32)/t18-,19+,26+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile?
(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile has a molecular weight of 559.86 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carbonitrile is sourced from PubChem (CID 175677754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).