(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol

C12H18N6O4S — CID 131863288

IUPAC(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol
SMILESCSCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C12H18N6O4S/c1-23-4-21-8-7(20)5(2-19)22-11(8)18-3-15-6-9(13)16-12(14)17-10(6)18/h3,5,7-8,11,19-20H,2,4H2,1H3,(H4,13,14,16,17)/t5-,7-,8-,11-/m1/s1
InChIKeyMUEPLXHODQBLTM-IOSLPCCCSA-N
MW342.38 g/mol
LogP-1.05
Rot. Bonds5

About (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol

(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol (PubChem CID 131863288) has the molecular formula C12H18N6O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol
PubChem CID131863288
Molecular FormulaC12H18N6O4S
Molecular Weight342.38 g/mol
Exact Mass342.11
IUPAC Name(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol
SMILESCSCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(N)nc21
InChIInChI=1S/C12H18N6O4S/c1-23-4-21-8-7(20)5(2-19)22-11(8)18-3-15-6-9(13)16-12(14)17-10(6)18/h3,5,7-8,11,19-20H,2,4H2,1H3,(H4,13,14,16,17)/t5-,7-,8-,11-/m1/s1
InChIKeyMUEPLXHODQBLTM-IOSLPCCCSA-N
XLogP-1.05
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.38
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 144853999
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)-4-pentoxyoxolan-3-ol
CID 91126987
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763
(2R,3S,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54319225
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(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
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol (CID 131863288) is (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol is CSCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(N)nc21.
What is the InChIKey of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol?
The InChIKey is MUEPLXHODQBLTM-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H18N6O4S/c1-23-4-21-8-7(20)5(2-19)22-11(8)18-3-15-6-9(13)16-12(14)17-10(6)18/h3,5,7-8,11,19-20H,2,4H2,1H3,(H4,13,14,16,17)/t5-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol?
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol has a molecular weight of 342.38 g/mol, XLogP of -1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol is sourced from PubChem (CID 131863288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).