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

C11H13F3N6O6S — CID 134501227

IUPAC[(2R,3S,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNc1ncnc2c1c(C(F)(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13F3N6O6S/c12-11(13,14)7-4-8(15)17-2-18-9(4)20(19-7)10-6(22)5(21)3(26-10)1-25-27(16,23)24/h2-3,5-6,10,21-22H,1H2,(H2,15,17,18)(H2,16,23,24)/t3-,5-,6-,10-/m1/s1
InChIKeyYQIQYAANVFHQLX-BHBWVORQSA-N
MW414.32 g/mol
LogP-1.73
Rot. Bonds4

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

[(2R,3S,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134501227) has the molecular formula C11H13F3N6O6S and a molecular weight of 414.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[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-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134501227
Molecular FormulaC11H13F3N6O6S
Molecular Weight414.32 g/mol
Exact Mass414.06
IUPAC Name[(2R,3S,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNc1ncnc2c1c(C(F)(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13F3N6O6S/c12-11(13,14)7-4-8(15)17-2-18-9(4)20(19-7)10-6(22)5(21)3(26-10)1-25-27(16,23)24/h2-3,5-6,10,21-22H,1H2,(H2,15,17,18)(H2,16,23,24)/t3-,5-,6-,10-/m1/s1
InChIKeyYQIQYAANVFHQLX-BHBWVORQSA-N
XLogP-1.73
TPSA188.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 5-1.73
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-(trifluoromethyl)pyrazolo[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-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 134501227) is [(2R,3S,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[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-(trifluoromethyl)pyrazolo[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-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is Nc1ncnc2c1c(C(F)(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is YQIQYAANVFHQLX-BHBWVORQSA-N. The full InChI is InChI=1S/C11H13F3N6O6S/c12-11(13,14)7-4-8(15)17-2-18-9(4)20(19-7)10-6(22)5(21)3(26-10)1-25-27(16,23)24/h2-3,5-6,10,21-22H,1H2,(H2,15,17,18)(H2,16,23,24)/t3-,5-,6-,10-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 414.32 g/mol, XLogP of -1.73, 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-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134501227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).