(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol

C12H18N6O4S — CID 45268893

IUPAC(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1nc(N)c2ncn([C@@H]3O[C@H](CSCCO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C12H18N6O4S/c13-9-6-10(17-12(14)16-9)18(4-15-6)11-8(21)7(20)5(22-11)3-23-2-1-19/h4-5,7-8,11,19-21H,1-3H2,(H4,13,14,16,17)/t5-,7-,8-,11-/m1/s1
InChIKeyUILKZQMRAHJKRD-IOSLPCCCSA-N
MW342.38 g/mol
LogP-1.66
Rot. Bonds5

About (2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 45268893) has the molecular formula C12H18N6O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
PubChem CID45268893
Molecular FormulaC12H18N6O4S
Molecular Weight342.38 g/mol
Exact Mass342.11
IUPAC Name(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1nc(N)c2ncn([C@@H]3O[C@H](CSCCO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C12H18N6O4S/c13-9-6-10(17-12(14)16-9)18(4-15-6)11-8(21)7(20)5(22-11)3-23-2-1-19/h4-5,7-8,11,19-21H,1-3H2,(H4,13,14,16,17)/t5-,7-,8-,11-/m1/s1
InChIKeyUILKZQMRAHJKRD-IOSLPCCCSA-N
XLogP-1.66
TPSA165.56 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.38
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol
CID 154607063
(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45269744
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol
CID 87825371
(2R,5S)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69415341
(2R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413284
(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 144853999
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol (CID 45268893) is (2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol is Nc1nc(N)c2ncn([C@@H]3O[C@H](CSCCO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is UILKZQMRAHJKRD-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H18N6O4S/c13-9-6-10(17-12(14)16-9)18(4-15-6)11-8(21)7(20)5(22-11)3-23-2-1-19/h4-5,7-8,11,19-21H,1-3H2,(H4,13,14,16,17)/t5-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 342.38 g/mol, XLogP of -1.66, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 45268893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).