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

C11H14F2N6O6S — CID 134501109

IUPAC[(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESNc1ncnc2c1c(OC(F)F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIInChI=1S/C11H14F2N6O6S/c12-11(13)25-10-7-8(14)16-3-17-9(7)19(18-10)6-1-4(20)5(24-6)2-23-26(15,21)22/h3-6,11,20H,1-2H2,(H2,14,16,17)(H2,15,21,22)/t4-,5+,6+/m0/s1
InChIKeyFOBNRLCTUZWQPI-KVQBGUIXSA-N
MW396.33 g/mol
LogP-1.12
Rot. Bonds6

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

[(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134501109) has the molecular formula C11H14F2N6O6S and a molecular weight of 396.33 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134501109
Molecular FormulaC11H14F2N6O6S
Molecular Weight396.33 g/mol
Exact Mass396.07
IUPAC Name[(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESNc1ncnc2c1c(OC(F)F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIInChI=1S/C11H14F2N6O6S/c12-11(13)25-10-7-8(14)16-3-17-9(7)19(18-10)6-1-4(20)5(24-6)2-23-26(15,21)22/h3-6,11,20H,1-2H2,(H2,14,16,17)(H2,15,21,22)/t4-,5+,6+/m0/s1
InChIKeyFOBNRLCTUZWQPI-KVQBGUIXSA-N
XLogP-1.12
TPSA177.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate (CID 134501109) is [(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate is Nc1ncnc2c1c(OC(F)F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1.
What is the InChIKey of [(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is FOBNRLCTUZWQPI-KVQBGUIXSA-N. The full InChI is InChI=1S/C11H14F2N6O6S/c12-11(13)25-10-7-8(14)16-3-17-9(7)19(18-10)6-1-4(20)5(24-6)2-23-26(15,21)22/h3-6,11,20H,1-2H2,(H2,14,16,17)(H2,15,21,22)/t4-,5+,6+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 396.33 g/mol, XLogP of -1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134501109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).