2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate

C14H12ClN6O4PS2 — CID 69478062

IUPAC2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCOP(=O)(O)O
InChIInChI=1S/C14H12ClN6O4PS2/c15-7-2-1-3-8-10(7)27-14(19-8)28-13-20-9-11(16)17-6-18-12(9)21(13)4-5-25-26(22,23)24/h1-3,6H,4-5H2,(H2,16,17,18)(H2,22,23,24)
InChIKeyLAJWPPANTGASDL-UHFFFAOYSA-N
MW458.85 g/mol
LogP2.93
Rot. Bonds6

About 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate

2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate (PubChem CID 69478062) has the molecular formula C14H12ClN6O4PS2 and a molecular weight of 458.85 g/mol. Its IUPAC name is 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate
PubChem CID69478062
Molecular FormulaC14H12ClN6O4PS2
Molecular Weight458.85 g/mol
Exact Mass457.98
IUPAC Name2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCOP(=O)(O)O
InChIInChI=1S/C14H12ClN6O4PS2/c15-7-2-1-3-8-10(7)27-14(19-8)28-13-20-9-11(16)17-6-18-12(9)21(13)4-5-25-26(22,23)24/h1-3,6H,4-5H2,(H2,16,17,18)(H2,22,23,24)
InChIKeyLAJWPPANTGASDL-UHFFFAOYSA-N
XLogP2.93
TPSA149.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl methanesulfonate
CID 11850829
2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid
CID 87768064
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine
CID 69475838
9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
CID 69291177
[1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 68519098
9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
CID 150948123
9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
CID 11850631
3-[6-amino-8-[(7-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)sulfanyl]purin-9-yl]-1,1-diethoxypropan-1-ol
CID 143496350
2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate
CID 58893118
3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
CID 11302324
2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate
CID 58893114
9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine;4-chloro-1,3-benzothiazole
CID 174590374

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate?
The IUPAC name of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate (CID 69478062) is 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate is Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCOP(=O)(O)O.
What is the InChIKey of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate?
The InChIKey is LAJWPPANTGASDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN6O4PS2/c15-7-2-1-3-8-10(7)27-14(19-8)28-13-20-9-11(16)17-6-18-12(9)21(13)4-5-25-26(22,23)24/h1-3,6H,4-5H2,(H2,16,17,18)(H2,22,23,24).
What are the key properties of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate?
2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate has a molecular weight of 458.85 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 69478062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).