tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate

C21H34ClN5O5Si — CID 10529382

IUPACtert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N(O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H34ClN5O5Si/c1-20(2,3)31-19(30)27(32-33(7,8)21(4,5)6)13-9-12(15(28)16(13)29)26-11-25-14-17(22)23-10-24-18(14)26/h10-13,15-16,28-29H,9H2,1-8H3/t12-,13+,15+,16-/m1/s1
InChIKeyLYRBBUMMQVYSKX-BFJAYTPKSA-N
MW500.07 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate

tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate (PubChem CID 10529382) has the molecular formula C21H34ClN5O5Si and a molecular weight of 500.07 g/mol. Its IUPAC name is tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate
PubChem CID10529382
Molecular FormulaC21H34ClN5O5Si
Molecular Weight500.07 g/mol
Exact Mass499.20
IUPAC Nametert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N(O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H34ClN5O5Si/c1-20(2,3)31-19(30)27(32-33(7,8)21(4,5)6)13-9-12(15(28)16(13)29)26-11-25-14-17(22)23-10-24-18(14)26/h10-13,15-16,28-29H,9H2,1-8H3/t12-,13+,15+,16-/m1/s1
InChIKeyLYRBBUMMQVYSKX-BFJAYTPKSA-N
XLogP3.69
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.07
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(6-chloropurin-9-yl)cyclopentane-1,2-diol
CID 10738837
tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87238424
(2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(6-chloropurin-9-yl)-2,3,3a,4,7,7a-hexahydro-1H-indene-1,2-diol
CID 174151257
[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(6-chloropurin-9-yl)oxolan-2-yl]methanol
CID 174009285
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
[(3aR,4S,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 11696044
[(1S,2S,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl] 2,2-dimethylpropanoate
CID 11142243
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 110145508
[(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 102078554
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid
CID 90934742

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate (CID 10529382) is tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate is CC(C)(C)OC(=O)N(O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate?
The InChIKey is LYRBBUMMQVYSKX-BFJAYTPKSA-N. The full InChI is InChI=1S/C21H34ClN5O5Si/c1-20(2,3)31-19(30)27(32-33(7,8)21(4,5)6)13-9-12(15(28)16(13)29)26-11-25-14-17(22)23-10-24-18(14)26/h10-13,15-16,28-29H,9H2,1-8H3/t12-,13+,15+,16-/m1/s1.
What are the key properties of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate?
tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate has a molecular weight of 500.07 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate is sourced from PubChem (CID 10529382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).