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

C11H16N6O6S — CID 134500658

IUPAC[(2R,3S,4R,5R)-5-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C11H16N6O6S/c1-4-6-9(12)14-3-15-10(6)17(16-4)11-8(19)7(18)5(23-11)2-22-24(13,20)21/h3,5,7-8,11,18-19H,2H2,1H3,(H2,12,14,15)(H2,13,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUZNNSZLBPUZAHJ-IOSLPCCCSA-N
MW360.35 g/mol
LogP-2.44
Rot. Bonds4

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

[(2R,3S,4R,5R)-5-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500658) has the molecular formula C11H16N6O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-3-methylpyrazolo[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-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134500658
Molecular FormulaC11H16N6O6S
Molecular Weight360.35 g/mol
Exact Mass360.09
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C11H16N6O6S/c1-4-6-9(12)14-3-15-10(6)17(16-4)11-8(19)7(18)5(23-11)2-22-24(13,20)21/h3,5,7-8,11,18-19H,2H2,1H3,(H2,12,14,15)(H2,13,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUZNNSZLBPUZAHJ-IOSLPCCCSA-N
XLogP-2.44
TPSA188.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.35
LogP ≤ 5-2.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-3-methylpyrazolo[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-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 134500658) is [(2R,3S,4R,5R)-5-(4-amino-3-methylpyrazolo[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-methylpyrazolo[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-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is Cc1nn([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-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is UZNNSZLBPUZAHJ-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H16N6O6S/c1-4-6-9(12)14-3-15-10(6)17(16-4)11-8(19)7(18)5(23-11)2-22-24(13,20)21/h3,5,7-8,11,18-19H,2H2,1H3,(H2,12,14,15)(H2,13,20,21)/t5-,7-,8-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 360.35 g/mol, XLogP of -2.44, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).