9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine

C26H46ClN5O2Si2 — CID 11192108

IUPAC9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]12C[C@@H](n1cnc3c(Cl)nc(N)nc31)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46ClN5O2Si2/c1-24(2,3)35(7,8)33-18-12-11-13-26(18)15-17(14-19(26)34-36(9,10)25(4,5)6)32-16-29-20-21(27)30-23(28)31-22(20)32/h16-19H,11-15H2,1-10H3,(H2,28,30,31)/t17-,18-,19-,26-/m0/s1
InChIKeySGKSRWZLSLBTCO-YEPDHIAXSA-N
MW552.31 g/mol
LogP7.35
Rot. Bonds5

About 9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine

9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine (PubChem CID 11192108) has the molecular formula C26H46ClN5O2Si2 and a molecular weight of 552.31 g/mol. Its IUPAC name is 9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine.

Molecular Properties

Compound Name9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine
PubChem CID11192108
Molecular FormulaC26H46ClN5O2Si2
Molecular Weight552.31 g/mol
Exact Mass551.29
IUPAC Name9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]12C[C@@H](n1cnc3c(Cl)nc(N)nc31)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46ClN5O2Si2/c1-24(2,3)35(7,8)33-18-12-11-13-26(18)15-17(14-19(26)34-36(9,10)25(4,5)6)32-16-29-20-21(27)30-23(28)31-22(20)32/h16-19H,11-15H2,1-10H3,(H2,28,30,31)/t17-,18-,19-,26-/m0/s1
InChIKeySGKSRWZLSLBTCO-YEPDHIAXSA-N
XLogP7.35
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.31
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-cyclobutylpurin-2-amine
CID 14781927
(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
(2R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-one
CID 15172865
9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine
CID 10691994
9-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl)-6-chloropurin-2-amine
CID 142363261
(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
9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2,5-dihydrofuran-2-yl]-6-chloropurin-2-amine
CID 11025765
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine
CID 56679930
[(1R,2R)-2-(2-amino-6-chloropurin-9-yl)cyclopentyl]methanol
CID 139633326
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one
CID 11315513
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloxolan-2-yl]methanol
CID 18650236

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine?
The IUPAC name of 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) is 9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine.
What is the SMILES notation for 9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine?
The canonical SMILES for 9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]12C[C@@H](n1cnc3c(Cl)nc(N)nc31)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine?
The InChIKey is SGKSRWZLSLBTCO-YEPDHIAXSA-N. The full InChI is InChI=1S/C26H46ClN5O2Si2/c1-24(2,3)35(7,8)33-18-12-11-13-26(18)15-17(14-19(26)34-36(9,10)25(4,5)6)32-16-29-20-21(27)30-23(28)31-22(20)32/h16-19H,11-15H2,1-10H3,(H2,28,30,31)/t17-,18-,19-,26-/m0/s1.
What are the key properties of 9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine?
9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine has a molecular weight of 552.31 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5S,9S)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-yl]-6-chloropurin-2-amine is sourced from PubChem (CID 11192108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).