(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C12H17N5O4S — CID 56658823

IUPAC(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C12H17N5O4S/c1-12(20)7(19)5(3-18)21-10(12)17-4-14-6-8(17)15-11(13)16-9(6)22-2/h4-5,7,10,18-20H,3H2,1-2H3,(H2,13,15,16)/t5-,7-,10-,12-/m1/s1
InChIKeyXIQIPZWIUDQJEM-GSWPYSDESA-N
MW327.37 g/mol
LogP-0.87
Rot. Bonds3

About (2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 56658823) has the molecular formula C12H17N5O4S and a molecular weight of 327.37 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID56658823
Molecular FormulaC12H17N5O4S
Molecular Weight327.37 g/mol
Exact Mass327.10
IUPAC Name(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C12H17N5O4S/c1-12(20)7(19)5(3-18)21-10(12)17-4-14-6-8(17)15-11(13)16-9(6)22-2/h4-5,7,10,18-20H,3H2,1-2H3,(H2,13,15,16)/t5-,7-,10-,12-/m1/s1
InChIKeyXIQIPZWIUDQJEM-GSWPYSDESA-N
XLogP-0.87
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
(2R,3R,4R,5R)-2-(2-amino-6-cyclopropylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 10381382
(2R,3S,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54319225
(3R,4R)-2-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 166877573
(2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)-4-methylideneoxolan-3-ol
CID 15172878
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-2-one
CID 58777236
(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46852790
N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 149405351
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 56658823) is (2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is CSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of (2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is XIQIPZWIUDQJEM-GSWPYSDESA-N. The full InChI is InChI=1S/C12H17N5O4S/c1-12(20)7(19)5(3-18)21-10(12)17-4-14-6-8(17)15-11(13)16-9(6)22-2/h4-5,7,10,18-20H,3H2,1-2H3,(H2,13,15,16)/t5-,7-,10-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 327.37 g/mol, XLogP of -0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 56658823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).