(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine

C27H25Cl3N8Sn — CID 161477758

IUPAC(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine
SMILESC[Sn](C)(C)c1nc(Cl)nc2c1ncn2Cc1ccccc1.Clc1nc(Cl)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C12H8Cl2N4.C12H8ClN4.3CH3.Sn/c13-10-9-11(17-12(14)16-10)18(7-15-9)6-8-4-2-1-3-5-8;13-12-14-6-10-11(16-12)17(8-15-10)7-9-4-2-1-3-5-9;;;;/h1-5,7H,6H2;1-5,8H,7H2;3*1H3;
InChIKeyWDYCLKZNTFKGFJ-UHFFFAOYSA-N
MW686.62 g/mol
LogP6.25
Rot. Bonds5

About (9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine

(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine (PubChem CID 161477758) has the molecular formula C27H25Cl3N8Sn and a molecular weight of 686.62 g/mol. Its IUPAC name is (9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine.

Molecular Properties

Compound Name(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine
PubChem CID161477758
Molecular FormulaC27H25Cl3N8Sn
Molecular Weight686.62 g/mol
Exact Mass686.03
IUPAC Name(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine
SMILESC[Sn](C)(C)c1nc(Cl)nc2c1ncn2Cc1ccccc1.Clc1nc(Cl)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C12H8Cl2N4.C12H8ClN4.3CH3.Sn/c13-10-9-11(17-12(14)16-10)18(7-15-9)6-8-4-2-1-3-5-8;13-12-14-6-10-11(16-12)17(8-15-10)7-9-4-2-1-3-5-9;;;;/h1-5,7H,6H2;1-5,8H,7H2;3*1H3;
InChIKeyWDYCLKZNTFKGFJ-UHFFFAOYSA-N
XLogP6.25
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.62
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6,9-dibenzyl-2-chloropurine
CID 11759453
(9-benzyl-2-chloropurin-6-yl)methanol
CID 11601518
6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene
CID 161311648
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine
CID 11151441
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158330316
2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine
CID 3010194
9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine
CID 5271944
7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidine
CID 129216122
9-benzyl-2,6-dimethoxypurine
CID 141432217
N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
CID 89199326

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine?
The IUPAC name of (9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine (CID 161477758) is (9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine.
What is the SMILES notation for (9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine?
The canonical SMILES for (9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine is C[Sn](C)(C)c1nc(Cl)nc2c1ncn2Cc1ccccc1.Clc1nc(Cl)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of (9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine?
The InChIKey is WDYCLKZNTFKGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4.C12H8ClN4.3CH3.Sn/c13-10-9-11(17-12(14)16-10)18(7-15-9)6-8-4-2-1-3-5-8;13-12-14-6-10-11(16-12)17(8-15-10)7-9-4-2-1-3-5-9;;;;/h1-5,7H,6H2;1-5,8H,7H2;3*1H3;.
What are the key properties of (9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine?
(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine has a molecular weight of 686.62 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine is sourced from PubChem (CID 161477758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).