4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol

C13H15N5O3S — CID 175623500

IUPAC4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol
SMILESCSc1nc(N)c2ncn(C3=C(O)C(O)C4(CO)CC34)c2n1
InChIInChI=1S/C13H15N5O3S/c1-22-12-16-10(14)6-11(17-12)18(4-15-6)7-5-2-13(5,3-19)9(21)8(7)20/h4-5,9,19-21H,2-3H2,1H3,(H2,14,16,17)
InChIKeyLFHPENCCDRMRET-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.23
Rot. Bonds3

About 4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol

4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol (PubChem CID 175623500) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol.

Molecular Properties

Compound Name4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol
PubChem CID175623500
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol
SMILESCSc1nc(N)c2ncn(C3=C(O)C(O)C4(CO)CC34)c2n1
InChIInChI=1S/C13H15N5O3S/c1-22-12-16-10(14)6-11(17-12)18(4-15-6)7-5-2-13(5,3-19)9(21)8(7)20/h4-5,9,19-21H,2-3H2,1H3,(H2,14,16,17)
InChIKeyLFHPENCCDRMRET-UHFFFAOYSA-N
XLogP0.23
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol with MolForge

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Related Compounds

(1R,5R)-3-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)-5-methylcyclopent-2-ene-1,2-diol
CID 175622838
(2R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol
CID 168894612
(1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol
CID 166106685
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol
CID 14555961
2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol
CID 14035870
cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol
CID 166106691
(2R,3R)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxybutanoic acid
CID 160816637
[(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 11465497
[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 14555969
(1R,4R,5S)-4-(6-amino-2-heptylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-2-ene-2,3-diol
CID 168894591
[(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid
CID 10939367

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol?
The IUPAC name of 4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol (CID 175623500) is 4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol.
What is the SMILES notation for 4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol?
The canonical SMILES for 4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol is CSc1nc(N)c2ncn(C3=C(O)C(O)C4(CO)CC34)c2n1.
What is the InChIKey of 4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol?
The InChIKey is LFHPENCCDRMRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-22-12-16-10(14)6-11(17-12)18(4-15-6)7-5-2-13(5,3-19)9(21)8(7)20/h4-5,9,19-21H,2-3H2,1H3,(H2,14,16,17).
What are the key properties of 4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol?
4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol has a molecular weight of 321.36 g/mol, XLogP of 0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol is sourced from PubChem (CID 175623500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).