3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate

C16H17N5O2S — CID 11302324

IUPAC3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
SMILESCC(=O)OCCCn1c(Sc2ccccc2)nc2c(N)ncnc21
InChIInChI=1S/C16H17N5O2S/c1-11(22)23-9-5-8-21-15-13(14(17)18-10-19-15)20-16(21)24-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3,(H2,17,18,19)
InChIKeyXXIDAZFQVKMXLK-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.51
Rot. Bonds6

About 3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate

3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate (PubChem CID 11302324) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate.

Molecular Properties

Compound Name3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
PubChem CID11302324
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
SMILESCC(=O)OCCCn1c(Sc2ccccc2)nc2c(N)ncnc21
InChIInChI=1S/C16H17N5O2S/c1-11(22)23-9-5-8-21-15-13(14(17)18-10-19-15)20-16(21)24-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3,(H2,17,18,19)
InChIKeyXXIDAZFQVKMXLK-UHFFFAOYSA-N
XLogP2.51
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(6-amino-8-bromopurin-9-yl)butyl acetate
CID 91623007
2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate
CID 58893114
2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate
CID 58893118
8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine
CID 166912378
2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate
CID 59803555
9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine
CID 69338547
(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid
CID 97035787
[1-[3-[6-amino-8-[[2-[2-(5-methylfuran-2-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]propylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 90072922
3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid
CID 1258813
9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine
CID 174590375
tert-butyl N-[6-[3-[6-amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]propylamino]hexyl]carbamate
CID 121459787
9-(3-bromopropyl)-8-(3-iodonaphthalen-2-yl)sulfanylpurin-6-amine
CID 67115484

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate?
The IUPAC name of 3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate (CID 11302324) is 3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate.
What is the SMILES notation for 3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate?
The canonical SMILES for 3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate is CC(=O)OCCCn1c(Sc2ccccc2)nc2c(N)ncnc21.
What is the InChIKey of 3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate?
The InChIKey is XXIDAZFQVKMXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-11(22)23-9-5-8-21-15-13(14(17)18-10-19-15)20-16(21)24-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3,(H2,17,18,19).
What are the key properties of 3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate?
3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate has a molecular weight of 343.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate is sourced from PubChem (CID 11302324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).