[(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate

C11H15FN6O5S2 — CID 134501393

IUPAC[(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C11H15FN6O5S2/c1-24-10-5-8(13)15-3-16-9(5)18(17-10)11-6(12)7(19)4(23-11)2-22-25(14,20)21/h3-4,6-7,11,19H,2H2,1H3,(H2,13,15,16)(H2,14,20,21)/t4-,6+,7-,11-/m1/s1
InChIKeyDBHGPHSNNKSOMZ-WAUSKZQCSA-N
MW394.41 g/mol
LogP-1.05
Rot. Bonds5

About [(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate

[(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134501393) has the molecular formula C11H15FN6O5S2 and a molecular weight of 394.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134501393
Molecular FormulaC11H15FN6O5S2
Molecular Weight394.41 g/mol
Exact Mass394.05
IUPAC Name[(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C11H15FN6O5S2/c1-24-10-5-8(13)15-3-16-9(5)18(17-10)11-6(12)7(19)4(23-11)2-22-25(14,20)21/h3-4,6-7,11,19H,2H2,1H3,(H2,13,15,16)(H2,14,20,21)/t4-,6+,7-,11-/m1/s1
InChIKeyDBHGPHSNNKSOMZ-WAUSKZQCSA-N
XLogP-1.05
TPSA168.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (CID 134501393) is [(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12.
What is the InChIKey of [(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is DBHGPHSNNKSOMZ-WAUSKZQCSA-N. The full InChI is InChI=1S/C11H15FN6O5S2/c1-24-10-5-8(13)15-3-16-9(5)18(17-10)11-6(12)7(19)4(23-11)2-22-25(14,20)21/h3-4,6-7,11,19H,2H2,1H3,(H2,13,15,16)(H2,14,20,21)/t4-,6+,7-,11-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 394.41 g/mol, XLogP of -1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134501393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).