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

C15H22N6O6S2 — CID 149098788

IUPAC[(2R,3S,4R,5R)-5-(4-amino-3-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNc1ncnc2c1c(SC1CCCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H22N6O6S2/c16-12-9-13(19-6-18-12)21(20-14(9)28-7-3-1-2-4-7)15-11(23)10(22)8(27-15)5-26-29(17,24)25/h6-8,10-11,15,22-23H,1-5H2,(H2,16,18,19)(H2,17,24,25)/t8-,10-,11-,15-/m1/s1
InChIKeyQUFLBZCYGVEMNU-ORXWAGORSA-N
MW446.51 g/mol
LogP-0.72
Rot. Bonds6

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

[(2R,3S,4R,5R)-5-(4-amino-3-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 149098788) has the molecular formula C15H22N6O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-3-cyclopentylsulfanylpyrazolo[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-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID149098788
Molecular FormulaC15H22N6O6S2
Molecular Weight446.51 g/mol
Exact Mass446.10
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-3-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNc1ncnc2c1c(SC1CCCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H22N6O6S2/c16-12-9-13(19-6-18-12)21(20-14(9)28-7-3-1-2-4-7)15-11(23)10(22)8(27-15)5-26-29(17,24)25/h6-8,10-11,15,22-23H,1-5H2,(H2,16,18,19)(H2,17,24,25)/t8-,10-,11-,15-/m1/s1
InChIKeyQUFLBZCYGVEMNU-ORXWAGORSA-N
XLogP-0.72
TPSA188.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

[(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 148769034
[(2R,3S,4R,5R)-5-[4-amino-3-(cyclohexen-1-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 134500640
[(2R,3S,4R,5R)-5-[4-amino-3-[(1S)-1-phenylethyl]sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 151053744
[(2R,3S,4R,5R)-5-[4-amino-3-[(5-chlorofuran-2-yl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 134500446
[(2R,3S,4R,5R)-5-[4-amino-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 153295256
[(2R,3S,4R,5R)-5-(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 153295301
[(2R,3R,4S,5R)-5-(4-amino-3-butan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 134500601
[(2R,3R,4S,5R)-5-[4-amino-3-[(5-methyl-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 152548667
[(2R,3R,4S,5R)-5-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 150087951
[(2R,3R,4S,5R)-5-[4-amino-3-[(5-nitro-2-pyridinyl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 153295392
[(2R,3S,4R,5R)-5-[4-amino-3-[(1-hydroxycyclohexyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamic acid
CID 153295258
[(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 153295323

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-3-cyclopentylsulfanylpyrazolo[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-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 149098788) is [(2R,3S,4R,5R)-5-(4-amino-3-cyclopentylsulfanylpyrazolo[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-cyclopentylsulfanylpyrazolo[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-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is Nc1ncnc2c1c(SC1CCCC1)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-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is QUFLBZCYGVEMNU-ORXWAGORSA-N. The full InChI is InChI=1S/C15H22N6O6S2/c16-12-9-13(19-6-18-12)21(20-14(9)28-7-3-1-2-4-7)15-11(23)10(22)8(27-15)5-26-29(17,24)25/h6-8,10-11,15,22-23H,1-5H2,(H2,16,18,19)(H2,17,24,25)/t8-,10-,11-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-3-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-(4-amino-3-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 446.51 g/mol, XLogP of -0.72, 6 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-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 149098788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).