(2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol

C13H18N6O2 — CID 59289225

IUPAC(2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol
SMILESCC(C)/C=C/[C@@H]1C[C@@H](O)[C@H](n2nnc3c(N)ncnc32)O1
InChIInChI=1S/C13H18N6O2/c1-7(2)3-4-8-5-9(20)13(21-8)19-12-10(17-18-19)11(14)15-6-16-12/h3-4,6-9,13,20H,5H2,1-2H3,(H2,14,15,16)/b4-3+/t8-,9-,13-/m1/s1
InChIKeyDRRZGUSXWFCCPA-HTRKHQCYSA-N
MW290.33 g/mol
LogP0.66
Rot. Bonds3

About (2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol

(2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol (PubChem CID 59289225) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is (2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol
PubChem CID59289225
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name(2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol
SMILESCC(C)/C=C/[C@@H]1C[C@@H](O)[C@H](n2nnc3c(N)ncnc32)O1
InChIInChI=1S/C13H18N6O2/c1-7(2)3-4-8-5-9(20)13(21-8)19-12-10(17-18-19)11(14)15-6-16-12/h3-4,6-9,13,20H,5H2,1-2H3,(H2,14,15,16)/b4-3+/t8-,9-,13-/m1/s1
InChIKeyDRRZGUSXWFCCPA-HTRKHQCYSA-N
XLogP0.66
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 160881085
CID 160881085
2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 90838874
butyl (2S)-2-[[[(2R,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]oxymethyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]propanoate
CID 71133299
(2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45269747
3-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine
CID 90792997
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol;hydrofluoride
CID 157076906
3-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
CID 138684267
3-(3-ethylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
CID 139296107
1-(1-adamantyl)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)ethanone
CID 15627328
3-[(1S,2R,6R)-2,3-dimethyl-6-prop-1-en-2-ylcycloheptyl]triazolo[4,5-d]pyrimidin-7-amine
CID 139314150
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
3-(aminomethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 146204459

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol (CID 59289225) is (2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol is CC(C)/C=C/[C@@H]1C[C@@H](O)[C@H](n2nnc3c(N)ncnc32)O1.
What is the InChIKey of (2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol?
The InChIKey is DRRZGUSXWFCCPA-HTRKHQCYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-7(2)3-4-8-5-9(20)13(21-8)19-12-10(17-18-19)11(14)15-6-16-12/h3-4,6-9,13,20H,5H2,1-2H3,(H2,14,15,16)/b4-3+/t8-,9-,13-/m1/s1.
What are the key properties of (2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol?
(2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol has a molecular weight of 290.33 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-[(E)-3-methylbut-1-enyl]oxolan-3-ol is sourced from PubChem (CID 59289225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).