CID 87783797

C14H13AsIN5OS — CID 87783797

IUPAC—
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2C(C)[As])c1
InChIInChI=1S/C14H13AsIN5OS/c1-7(15)21-13-11(12(17)18-6-19-13)20-14(21)23-10-5-8(22-2)3-4-9(10)16/h3-7H,1-2H3,(H2,17,18,19)
InChIKeyTUHBDYFCNGDXBG-UHFFFAOYSA-N
MW501.19 g/mol
LogP2.86
Rot. Bonds4

About CID 87783797

CID 87783797 (PubChem CID 87783797) has the molecular formula C14H13AsIN5OS and a molecular weight of 501.19 g/mol.

Molecular Properties

Compound NameCID 87783797
PubChem CID87783797
Molecular FormulaC14H13AsIN5OS
Molecular Weight501.19 g/mol
Exact Mass500.91
IUPAC Name—
SMILESCOc1ccc(I)c(Sc2nc3c(N)ncnc3n2C(C)[As])c1
InChIInChI=1S/C14H13AsIN5OS/c1-7(15)21-13-11(12(17)18-6-19-13)20-14(21)23-10-5-8(22-2)3-4-9(10)16/h3-7H,1-2H3,(H2,17,18,19)
InChIKeyTUHBDYFCNGDXBG-UHFFFAOYSA-N
XLogP2.86
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
CID 16737864
9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
CID 68521023
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
CID 16738429
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
CID 16737867
N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide
CID 16737712
2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate
CID 87785193
2-(2-iodo-5-methoxyphenyl)sulfanyl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine
CID 25073668
tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate
CID 16737330
2-[8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethanamine
CID 141197465
N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide
CID 71176954
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727

Frequently Asked Questions

What is the IUPAC name of CID 87783797?
The IUPAC name of CID 87783797 (CID 87783797) is not available.
What is the SMILES notation for CID 87783797?
The canonical SMILES for CID 87783797 is COc1ccc(I)c(Sc2nc3c(N)ncnc3n2C(C)[As])c1.
What is the InChIKey of CID 87783797?
The InChIKey is TUHBDYFCNGDXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13AsIN5OS/c1-7(15)21-13-11(12(17)18-6-19-13)20-14(21)23-10-5-8(22-2)3-4-9(10)16/h3-7H,1-2H3,(H2,17,18,19).
What are the key properties of CID 87783797?
CID 87783797 has a molecular weight of 501.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87783797 is sourced from PubChem (CID 87783797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).