6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine

C13H10ClN5O3S — CID 86663939

IUPAC6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine
SMILESCOc1ccc(CSc2nc(Cl)c3[nH]cnc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN5O3S/c1-22-9-3-2-7(4-8(9)19(20)21)5-23-13-17-11(14)10-12(18-13)16-6-15-10/h2-4,6H,5H2,1H3,(H,15,16,17,18)
InChIKeyUIQKPJJYGNQPRL-UHFFFAOYSA-N
MW351.78 g/mol
LogP3.22
Rot. Bonds5

About 6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine

6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine (PubChem CID 86663939) has the molecular formula C13H10ClN5O3S and a molecular weight of 351.78 g/mol. Its IUPAC name is 6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine.

Molecular Properties

Compound Name6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine
PubChem CID86663939
Molecular FormulaC13H10ClN5O3S
Molecular Weight351.78 g/mol
Exact Mass351.02
IUPAC Name6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine
SMILESCOc1ccc(CSc2nc(Cl)c3[nH]cnc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN5O3S/c1-22-9-3-2-7(4-8(9)19(20)21)5-23-13-17-11(14)10-12(18-13)16-6-15-10/h2-4,6H,5H2,1H3,(H,15,16,17,18)
InChIKeyUIQKPJJYGNQPRL-UHFFFAOYSA-N
XLogP3.22
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-[(4-chloro-3-nitrophenyl)methylsulfanyl]-7H-purine
CID 62253596
6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43301452
4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79525147
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 61297511
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole
CID 34088506
2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353
2-chloro-6-(5-chloro-2-nitrophenoxy)-7H-purine
CID 104787001
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582118

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine?
The IUPAC name of 6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine (CID 86663939) is 6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine.
What is the SMILES notation for 6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine?
The canonical SMILES for 6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine is COc1ccc(CSc2nc(Cl)c3[nH]cnc3n2)cc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine?
The InChIKey is UIQKPJJYGNQPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O3S/c1-22-9-3-2-7(4-8(9)19(20)21)5-23-13-17-11(14)10-12(18-13)16-6-15-10/h2-4,6H,5H2,1H3,(H,15,16,17,18).
What are the key properties of 6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine?
6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine has a molecular weight of 351.78 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine is sourced from PubChem (CID 86663939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).