(2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol

C12H17N5O3S — CID 87390993

IUPAC(2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
SMILESCCc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3S)c2n1
InChIInChI=1S/C12H17N5O3S/c1-2-6-15-10(13)7-11(16-6)17(4-14-7)12-9(21)8(19)5(3-18)20-12/h4-5,8-9,12,18-19,21H,2-3H2,1H3,(H2,13,15,16)/t5-,8-,9-,12-/m1/s1
InChIKeyJANKFBXROBYGIA-JJNLEZRASA-N
MW311.37 g/mol
LogP-0.48
Rot. Bonds3

About (2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol

(2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol (PubChem CID 87390993) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
PubChem CID87390993
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name(2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
SMILESCCc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3S)c2n1
InChIInChI=1S/C12H17N5O3S/c1-2-6-15-10(13)7-11(16-6)17(4-14-7)12-9(21)8(19)5(3-18)20-12/h4-5,8-9,12,18-19,21H,2-3H2,1H3,(H2,13,15,16)/t5-,8-,9-,12-/m1/s1
InChIKeyJANKFBXROBYGIA-JJNLEZRASA-N
XLogP-0.48
TPSA119.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol with MolForge

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Related Compounds

(3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70812240
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol (CID 87390993) is (2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol is CCc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3S)c2n1.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The InChIKey is JANKFBXROBYGIA-JJNLEZRASA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-2-6-15-10(13)7-11(16-6)17(4-14-7)12-9(21)8(19)5(3-18)20-12/h4-5,8-9,12,18-19,21H,2-3H2,1H3,(H2,13,15,16)/t5-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
(2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol has a molecular weight of 311.37 g/mol, XLogP of -0.48, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-amino-2-ethylpurin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol is sourced from PubChem (CID 87390993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).