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

C11H13N7O6S — CID 134500716

IUPAC[(2R,3S,4R,5R)-5-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESN#Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C11H13N7O6S/c12-1-4-6-9(13)15-3-16-10(6)18(17-4)11-8(20)7(19)5(24-11)2-23-25(14,21)22/h3,5,7-8,11,19-20H,2H2,(H2,13,15,16)(H2,14,21,22)/t5-,7-,8-,11-/m1/s1
InChIKeyHUZISIMTERHADL-IOSLPCCCSA-N
MW371.34 g/mol
LogP-2.88
Rot. Bonds4

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

[(2R,3S,4R,5R)-5-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500716) has the molecular formula C11H13N7O6S and a molecular weight of 371.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-3-cyanopyrazolo[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-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134500716
Molecular FormulaC11H13N7O6S
Molecular Weight371.34 g/mol
Exact Mass371.06
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESN#Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C11H13N7O6S/c12-1-4-6-9(13)15-3-16-10(6)18(17-4)11-8(20)7(19)5(24-11)2-23-25(14,21)22/h3,5,7-8,11,19-20H,2H2,(H2,13,15,16)(H2,14,21,22)/t5-,7-,8-,11-/m1/s1
InChIKeyHUZISIMTERHADL-IOSLPCCCSA-N
XLogP-2.88
TPSA212.49 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.34
LogP ≤ 5-2.88
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-cyanopyrazolo[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-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 134500716) is [(2R,3S,4R,5R)-5-(4-amino-3-cyanopyrazolo[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-cyanopyrazolo[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-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is N#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-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is HUZISIMTERHADL-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H13N7O6S/c12-1-4-6-9(13)15-3-16-10(6)18(17-4)11-8(20)7(19)5(24-11)2-23-25(14,21)22/h3,5,7-8,11,19-20H,2H2,(H2,13,15,16)(H2,14,21,22)/t5-,7-,8-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-(4-amino-3-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 371.34 g/mol, XLogP of -2.88, 4 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-cyanopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).