(2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol

C12H17N5O4S — CID 11674273

IUPAC(2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2cnc3c(SC)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N5O4S/c1-20-3-5-7(18)8(19)11(21-5)17-4-14-6-9(17)15-12(13)16-10(6)22-2/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1
InChIKeyLKSIHOYQEWBJTQ-IOSLPCCCSA-N
MW327.37 g/mol
LogP-0.60
Rot. Bonds4

About (2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol (PubChem CID 11674273) has the molecular formula C12H17N5O4S and a molecular weight of 327.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
PubChem CID11674273
Molecular FormulaC12H17N5O4S
Molecular Weight327.37 g/mol
Exact Mass327.10
IUPAC Name(2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2cnc3c(SC)nc(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N5O4S/c1-20-3-5-7(18)8(19)11(21-5)17-4-14-6-9(17)15-12(13)16-10(6)22-2/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1
InChIKeyLKSIHOYQEWBJTQ-IOSLPCCCSA-N
XLogP-0.60
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54319225
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
(2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 131878226
[(2R,3S,4R,5R)-5-[2-amino-6-(trideuteriomethylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 169443918
(2R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 67642663
(4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 90346189
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,3R,4S,5R)-2-(2-amino-6-pentylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 127261544
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
(2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol
CID 15172878
(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 56658823

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol (CID 11674273) is (2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol is COC[C@H]1O[C@@H](n2cnc3c(SC)nc(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol?
The InChIKey is LKSIHOYQEWBJTQ-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H17N5O4S/c1-20-3-5-7(18)8(19)11(21-5)17-4-14-6-9(17)15-12(13)16-10(6)22-2/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol has a molecular weight of 327.37 g/mol, XLogP of -0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11674273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).