(2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol

C11H16N6O4S — CID 45269747

IUPAC(2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nnn2[C@@H]1O[C@H](CSCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N6O4S/c12-9-6-10(14-4-13-9)17(16-15-6)11-8(20)7(19)5(21-11)3-22-2-1-18/h4-5,7-8,11,18-20H,1-3H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyYRKMJWWITSJWGE-IOSLPCCCSA-N
MW328.35 g/mol
LogP-1.85
Rot. Bonds5

About (2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 45269747) has the molecular formula C11H16N6O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
PubChem CID45269747
Molecular FormulaC11H16N6O4S
Molecular Weight328.35 g/mol
Exact Mass328.10
IUPAC Name(2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nnn2[C@@H]1O[C@H](CSCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H16N6O4S/c12-9-6-10(14-4-13-9)17(16-15-6)11-8(20)7(19)5(21-11)3-22-2-1-18/h4-5,7-8,11,18-20H,1-3H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyYRKMJWWITSJWGE-IOSLPCCCSA-N
XLogP-1.85
TPSA152.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.35
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45269744
(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45268893
2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
(3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 46874970
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl thiocyanate
CID 5032106
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-4-sulfanylbutanoic acid
CID 175503671
(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54041813
(2R,3R)-2-(4-aminotriazolo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 21157911
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 68666389
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol (CID 45269747) is (2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol is Nc1ncnc2c1nnn2[C@@H]1O[C@H](CSCCO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is YRKMJWWITSJWGE-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H16N6O4S/c12-9-6-10(14-4-13-9)17(16-15-6)11-8(20)7(19)5(21-11)3-22-2-1-18/h4-5,7-8,11,18-20H,1-3H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 328.35 g/mol, XLogP of -1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 45269747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).