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

C21H36ClN7O4Si — CID 46910444

IUPACtert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C21H36ClN7O4Si/c1-20(2,3)33-19(31)24-9-13(11-32-34(7,8)21(4,5)6)26-14(30)10-29-12-25-15-16(22)27-18(23)28-17(15)29/h12-13H,9-11H2,1-8H3,(H,24,31)(H,26,30)(H2,23,27,28)/t13-/m1/s1
InChIKeyZJANNSRKZJGSKI-CYBMUJFWSA-N
MW514.10 g/mol
LogP3.09
Rot. Bonds8

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

tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate (PubChem CID 46910444) has the molecular formula C21H36ClN7O4Si and a molecular weight of 514.10 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
PubChem CID46910444
Molecular FormulaC21H36ClN7O4Si
Molecular Weight514.10 g/mol
Exact Mass513.23
IUPAC Nametert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C21H36ClN7O4Si/c1-20(2,3)33-19(31)24-9-13(11-32-34(7,8)21(4,5)6)26-14(30)10-29-12-25-15-16(22)27-18(23)28-17(15)29/h12-13H,9-11H2,1-8H3,(H,24,31)(H,26,30)(H2,23,27,28)/t13-/m1/s1
InChIKeyZJANNSRKZJGSKI-CYBMUJFWSA-N
XLogP3.09
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.10
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate (CID 46910444) is tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate is CC(C)(C)OC(=O)NC[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)Cn1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
The InChIKey is ZJANNSRKZJGSKI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H36ClN7O4Si/c1-20(2,3)33-19(31)24-9-13(11-32-34(7,8)21(4,5)6)26-14(30)10-29-12-25-15-16(22)27-18(23)28-17(15)29/h12-13H,9-11H2,1-8H3,(H,24,31)(H,26,30)(H2,23,27,28)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?
tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate has a molecular weight of 514.10 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate is sourced from PubChem (CID 46910444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).