6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine

C12H8ClN5O2S — CID 62253596

IUPAC6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine
SMILESO=[N+]([O-])c1cc(CSc2ncnc3nc[nH]c23)ccc1Cl
InChIInChI=1S/C12H8ClN5O2S/c13-8-2-1-7(3-9(8)18(19)20)4-21-12-10-11(15-5-14-10)16-6-17-12/h1-3,5-6H,4H2,(H,14,15,16,17)
InChIKeyKNNZFXQMMLSOSG-UHFFFAOYSA-N
MW321.75 g/mol
LogP3.21
Rot. Bonds4

About 6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine

6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine (PubChem CID 62253596) has the molecular formula C12H8ClN5O2S and a molecular weight of 321.75 g/mol. Its IUPAC name is 6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine.

Molecular Properties

Compound Name6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine
PubChem CID62253596
Molecular FormulaC12H8ClN5O2S
Molecular Weight321.75 g/mol
Exact Mass321.01
IUPAC Name6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine
SMILESO=[N+]([O-])c1cc(CSc2ncnc3nc[nH]c23)ccc1Cl
InChIInChI=1S/C12H8ClN5O2S/c13-8-2-1-7(3-9(8)18(19)20)4-21-12-10-11(15-5-14-10)16-6-17-12/h1-3,5-6H,4H2,(H,14,15,16,17)
InChIKeyKNNZFXQMMLSOSG-UHFFFAOYSA-N
XLogP3.21
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline
CID 107352701
[3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol
CID 63835316
6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
CID 146314022
2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 106698646
5-(7H-purin-6-ylsulfanylmethyl)-1H-indol-2-ol
CID 57202721
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 61297511
6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine
CID 86663939
4-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 79582600
3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline
CID 103351188
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine
CID 102924528
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine
CID 115558295
N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 980154

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine?
The IUPAC name of 6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine (CID 62253596) is 6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine.
What is the SMILES notation for 6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine?
The canonical SMILES for 6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine is O=[N+]([O-])c1cc(CSc2ncnc3nc[nH]c23)ccc1Cl.
What is the InChIKey of 6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine?
The InChIKey is KNNZFXQMMLSOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O2S/c13-8-2-1-7(3-9(8)18(19)20)4-21-12-10-11(15-5-14-10)16-6-17-12/h1-3,5-6H,4H2,(H,14,15,16,17).
What are the key properties of 6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine?
6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine has a molecular weight of 321.75 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine is sourced from PubChem (CID 62253596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).