[(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane

C21H35ClN4OSi — CID 159359979

IUPAC[(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane
SMILESCC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H35ClN4OSi/c1-8-16-9-17(26-12-25-19-20(22)23-11-24-21(19)26)10-18(16)27-28(13(2)3,14(4)5)15(6)7/h11-18H,8-10H2,1-7H3/t16-,17+,18-/m0/s1
InChIKeyWDXASWXYGBENQF-KSZLIROESA-N
MW423.08 g/mol
LogP6.40
Rot. Bonds7

About [(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane

[(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane (PubChem CID 159359979) has the molecular formula C21H35ClN4OSi and a molecular weight of 423.08 g/mol. Its IUPAC name is [(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane
PubChem CID159359979
Molecular FormulaC21H35ClN4OSi
Molecular Weight423.08 g/mol
Exact Mass422.23
IUPAC Name[(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane
SMILESCC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H35ClN4OSi/c1-8-16-9-17(26-12-25-19-20(22)23-11-24-21(19)26)10-18(16)27-28(13(2)3,14(4)5)15(6)7/h11-18H,8-10H2,1-7H3/t16-,17+,18-/m0/s1
InChIKeyWDXASWXYGBENQF-KSZLIROESA-N
XLogP6.40
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.08
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
(1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol
CID 10835091
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
6-chloro-9-[(2R,5R)-5-ethyl-3-fluorooxolan-2-yl]purine
CID 59964788
9-[3-[1-tri(propan-2-yl)silyloxyethyl]cyclobutyl]purin-6-amine
CID 66739366
(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(6-chloropurin-9-yl)cyclopentane-1,2-diol
CID 10738837
6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine
CID 46906150
6-chloro-9-[(1R,2S,4S,6R)-6-(chloromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]purine
CID 42612545
9-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-chloropurine
CID 56676591
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
9-[(3aS,4R,6R,6aR)-6-(difluoromethoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-6-chloropurine
CID 87827174

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane (CID 159359979) is [(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane is CC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane?
The InChIKey is WDXASWXYGBENQF-KSZLIROESA-N. The full InChI is InChI=1S/C21H35ClN4OSi/c1-8-16-9-17(26-12-25-19-20(22)23-11-24-21(19)26)10-18(16)27-28(13(2)3,14(4)5)15(6)7/h11-18H,8-10H2,1-7H3/t16-,17+,18-/m0/s1.
What are the key properties of [(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane?
[(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane has a molecular weight of 423.08 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-(6-chloropurin-9-yl)-2-ethylcyclopentyl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 159359979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).