tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate

C19H32ClN5O3Si — CID 101468067

IUPACtert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c2ncn(CCCO[Si](C)(C)C(C)(C)C)c2n1
InChIInChI=1S/C19H32ClN5O3Si/c1-18(2,3)28-17(26)24-16-22-14(20)13-15(23-16)25(12-21-13)10-9-11-27-29(7,8)19(4,5)6/h12H,9-11H2,1-8H3,(H,22,23,24,26)
InChIKeyHKBVYBYIZNUPGI-UHFFFAOYSA-N
MW442.04 g/mol
LogP5.24
Rot. Bonds6

About tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate

tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate (PubChem CID 101468067) has the molecular formula C19H32ClN5O3Si and a molecular weight of 442.04 g/mol. Its IUPAC name is tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate
PubChem CID101468067
Molecular FormulaC19H32ClN5O3Si
Molecular Weight442.04 g/mol
Exact Mass441.20
IUPAC Nametert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c2ncn(CCCO[Si](C)(C)C(C)(C)C)c2n1
InChIInChI=1S/C19H32ClN5O3Si/c1-18(2,3)28-17(26)24-16-22-14(20)13-15(23-16)25(12-21-13)10-9-11-27-29(7,8)19(4,5)6/h12H,9-11H2,1-8H3,(H,22,23,24,26)
InChIKeyHKBVYBYIZNUPGI-UHFFFAOYSA-N
XLogP5.24
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.04
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate
CID 10501256
methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate
CID 144963159
tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
CID 46910444
tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate
CID 123337833
2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 11249009
tert-butyl-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,6-dichloropurin-9-yl)but-2-enoxy]-dimethylsilane
CID 11734039
2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid
CID 178038466
tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2,6-dichloropurin-9-yl)methyl]cyclopropyl]methoxy]-dimethylsilane
CID 11071526
6-chloro-9-pentylpurin-2-amine
CID 139201177
1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]imidazo[4,5-c]pyridin-4-amine
CID 141198873
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
CID 66909826
6-chloro-9-[3-[di(propan-2-yl)phosphorylmethoxy]propyl]purin-2-amine
CID 141106992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate (CID 101468067) is tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(Cl)c2ncn(CCCO[Si](C)(C)C(C)(C)C)c2n1.
What is the InChIKey of tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate?
The InChIKey is HKBVYBYIZNUPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN5O3Si/c1-18(2,3)28-17(26)24-16-22-14(20)13-15(23-16)25(12-21-13)10-9-11-27-29(7,8)19(4,5)6/h12H,9-11H2,1-8H3,(H,22,23,24,26).
What are the key properties of tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate?
tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate has a molecular weight of 442.04 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate is sourced from PubChem (CID 101468067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).