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

C11H16N6O6S2 — CID 134501222

IUPAC[(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C11H16N6O6S2/c1-24-10-5-8(12)14-3-15-9(5)17(16-10)11-7(19)6(18)4(23-11)2-22-25(13,20)21/h3-4,6-7,11,18-19H,2H2,1H3,(H2,12,14,15)(H2,13,20,21)/t4-,6-,7-,11-/m1/s1
InChIKeyKSULIUAOMXPISB-RPKMEZRRSA-N
MW392.42 g/mol
LogP-2.03
Rot. Bonds5

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

[(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134501222) has the molecular formula C11H16N6O6S2 and a molecular weight of 392.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134501222
Molecular FormulaC11H16N6O6S2
Molecular Weight392.42 g/mol
Exact Mass392.06
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C11H16N6O6S2/c1-24-10-5-8(12)14-3-15-9(5)17(16-10)11-7(19)6(18)4(23-11)2-22-25(13,20)21/h3-4,6-7,11,18-19H,2H2,1H3,(H2,12,14,15)(H2,13,20,21)/t4-,6-,7-,11-/m1/s1
InChIKeyKSULIUAOMXPISB-RPKMEZRRSA-N
XLogP-2.03
TPSA188.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 134501222) is [(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is KSULIUAOMXPISB-RPKMEZRRSA-N. The full InChI is InChI=1S/C11H16N6O6S2/c1-24-10-5-8(12)14-3-15-9(5)17(16-10)11-7(19)6(18)4(23-11)2-22-25(13,20)21/h3-4,6-7,11,18-19H,2H2,1H3,(H2,12,14,15)(H2,13,20,21)/t4-,6-,7-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 392.42 g/mol, XLogP of -2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134501222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).