9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine

C14H13N5OS — CID 54769108

IUPAC9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine
SMILESNc1ncnc2c1ncn2CC1CSc2ccccc2O1
InChIInChI=1S/C14H13N5OS/c15-13-12-14(17-7-16-13)19(8-18-12)5-9-6-21-11-4-2-1-3-10(11)20-9/h1-4,7-9H,5-6H2,(H2,15,16,17)
InChIKeyVXYMAODNRFWVRY-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.96
Rot. Bonds2

About 9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine

9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine (PubChem CID 54769108) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine.

Molecular Properties

Compound Name9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine
PubChem CID54769108
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine
SMILESNc1ncnc2c1ncn2CC1CSc2ccccc2O1
InChIInChI=1S/C14H13N5OS/c15-13-12-14(17-7-16-13)19(8-18-12)5-9-6-21-11-4-2-1-3-10(11)20-9/h1-4,7-9H,5-6H2,(H2,15,16,17)
InChIKeyVXYMAODNRFWVRY-UHFFFAOYSA-N
XLogP1.96
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 124675053
9-[(4-ethylmorpholin-2-yl)methyl]purin-6-amine
CID 79182824
6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one
CID 10542134
9-[2-(2-chlorophenyl)ethyl]purin-6-amine
CID 46188689
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane
CID 90894780
9-[(E)-4-chlorobut-2-enyl]purin-6-amine
CID 14408818
9-[2-(azetidin-3-yl)ethyl]purin-6-amine
CID 107391226
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
9-[3-(4-benzhydrylpiperazin-1-yl)propyl]purin-6-amine
CID 10251936
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate
CID 14236877
1-[3-(6-aminopurin-9-yl)propyl]pyrrole-2-carbonitrile
CID 114650911

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine?
The IUPAC name of 9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine (CID 54769108) is 9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine.
What is the SMILES notation for 9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine?
The canonical SMILES for 9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine is Nc1ncnc2c1ncn2CC1CSc2ccccc2O1.
What is the InChIKey of 9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine?
The InChIKey is VXYMAODNRFWVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c15-13-12-14(17-7-16-13)19(8-18-12)5-9-6-21-11-4-2-1-3-10(11)20-9/h1-4,7-9H,5-6H2,(H2,15,16,17).
What are the key properties of 9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine?
9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine has a molecular weight of 299.36 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine is sourced from PubChem (CID 54769108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).