(1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol

C14H17N5O3S — CID 166106685

IUPAC(1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol
SMILESCSc1nc(N)c2ncn([C@@H]3[C@H]4CC5[C@]3(O)[C@H](O)[C@]54CO)c2n1
InChIInChI=1S/C14H17N5O3S/c1-23-12-17-9(15)7-10(18-12)19(4-16-7)8-5-2-6-13(5,3-20)11(21)14(6,8)22/h4-6,8,11,20-22H,2-3H2,1H3,(H2,15,17,18)/t5-,6?,8-,11-,13+,14-/m1/s1
InChIKeyKQARIZFPHNUBLS-ICDOUZGRSA-N
MW335.39 g/mol
LogP-0.59
Rot. Bonds3

About (1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol

(1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol (PubChem CID 166106685) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is (1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol.

Molecular Properties

Compound Name(1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol
PubChem CID166106685
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name(1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol
SMILESCSc1nc(N)c2ncn([C@@H]3[C@H]4CC5[C@]3(O)[C@H](O)[C@]54CO)c2n1
InChIInChI=1S/C14H17N5O3S/c1-23-12-17-9(15)7-10(18-12)19(4-16-7)8-5-2-6-13(5,3-20)11(21)14(6,8)22/h4-6,8,11,20-22H,2-3H2,1H3,(H2,15,17,18)/t5-,6?,8-,11-,13+,14-/m1/s1
InChIKeyKQARIZFPHNUBLS-ICDOUZGRSA-N
XLogP-0.59
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol with MolForge

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Related Compounds

(2R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol
CID 168894612
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
4-(6-amino-2-methylsulfanylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hex-3-ene-2,3-diol
CID 175623500
3-(6-amino-2-methylsulfanylpurin-9-yl)propane-1,2-diol
CID 14555961
[(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 11465497
[(2R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87077103
[[(2R,3R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11957467
[[(2R,3R,4S,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 93472674
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 5310983
(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol
CID 59157757
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 171394924
(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol?
The IUPAC name of (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) is (1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol.
What is the SMILES notation for (1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol?
The canonical SMILES for (1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol is CSc1nc(N)c2ncn([C@@H]3[C@H]4CC5[C@]3(O)[C@H](O)[C@]54CO)c2n1.
What is the InChIKey of (1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol?
The InChIKey is KQARIZFPHNUBLS-ICDOUZGRSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-23-12-17-9(15)7-10(18-12)19(4-16-7)8-5-2-6-13(5,3-20)11(21)14(6,8)22/h4-6,8,11,20-22H,2-3H2,1H3,(H2,15,17,18)/t5-,6?,8-,11-,13+,14-/m1/s1.
What are the key properties of (1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol?
(1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol has a molecular weight of 335.39 g/mol, XLogP of -0.59, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-6-(hydroxymethyl)tricyclo[3.2.0.03,6]heptane-1,7-diol is sourced from PubChem (CID 166106685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).