9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine

C18H28ClN5OSi — CID 10691994

IUPAC9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CC=C[C@@H](n2cnc3c(Cl)nc(N)nc32)C1
InChIInChI=1S/C18H28ClN5OSi/c1-18(2,3)26(4,5)25-10-12-7-6-8-13(9-12)24-11-21-14-15(19)22-17(20)23-16(14)24/h6,8,11-13H,7,9-10H2,1-5H3,(H2,20,22,23)/t12-,13-/m1/s1
InChIKeyLWVGSGQHJOPXME-CHWSQXEVSA-N
MW394.00 g/mol
LogP4.59
Rot. Bonds4

About 9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine

9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine (PubChem CID 10691994) has the molecular formula C18H28ClN5OSi and a molecular weight of 394.00 g/mol. Its IUPAC name is 9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine.

Molecular Properties

Compound Name9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine
PubChem CID10691994
Molecular FormulaC18H28ClN5OSi
Molecular Weight394.00 g/mol
Exact Mass393.18
IUPAC Name9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CC=C[C@@H](n2cnc3c(Cl)nc(N)nc32)C1
InChIInChI=1S/C18H28ClN5OSi/c1-18(2,3)26(4,5)25-10-12-7-6-8-13(9-12)24-11-21-14-15(19)22-17(20)23-16(14)24/h6,8,11-13H,7,9-10H2,1-5H3,(H2,20,22,23)/t12-,13-/m1/s1
InChIKeyLWVGSGQHJOPXME-CHWSQXEVSA-N
XLogP4.59
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.00
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2,5-dihydrofuran-2-yl]-6-chloropurin-2-amine
CID 11025765
(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
2-[(1R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]triazolo[4,5-d]pyrimidin-7-amine
CID 10689905
[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291
2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate
CID 101026740
[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphite
CID 156694801
2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid
CID 57055659
2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135442248
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
6-chloro-9-[(2R,3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-2-amine
CID 157481139
(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol
CID 71014039

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine?
The IUPAC name of 9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine (CID 10691994) is 9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine.
What is the SMILES notation for 9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine?
The canonical SMILES for 9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine is CC(C)(C)[Si](C)(C)OC[C@@H]1CC=C[C@@H](n2cnc3c(Cl)nc(N)nc32)C1.
What is the InChIKey of 9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine?
The InChIKey is LWVGSGQHJOPXME-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H28ClN5OSi/c1-18(2,3)26(4,5)25-10-12-7-6-8-13(9-12)24-11-21-14-15(19)22-17(20)23-16(14)24/h6,8,11-13H,7,9-10H2,1-5H3,(H2,20,22,23)/t12-,13-/m1/s1.
What are the key properties of 9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine?
9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine has a molecular weight of 394.00 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-2-en-1-yl]-6-chloropurin-2-amine is sourced from PubChem (CID 10691994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).