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

C11H16N6O5S2 — CID 134500553

IUPAC[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCSc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIInChI=1S/C11H16N6O5S2/c1-23-11-8-9(12)14-4-15-10(8)17(16-11)7-2-5(18)6(22-7)3-21-24(13,19)20/h4-7,18H,2-3H2,1H3,(H2,12,14,15)(H2,13,19,20)/t5-,6-,7+/m0/s1
InChIKeyPEIYQDSNKNROMJ-LYFYHCNISA-N
MW376.42 g/mol
LogP-1.00
Rot. Bonds5

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

[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500553) has the molecular formula C11H16N6O5S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134500553
Molecular FormulaC11H16N6O5S2
Molecular Weight376.42 g/mol
Exact Mass376.06
IUPAC Name[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCSc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIInChI=1S/C11H16N6O5S2/c1-23-11-8-9(12)14-4-15-10(8)17(16-11)7-2-5(18)6(22-7)3-21-24(13,19)20/h4-7,18H,2-3H2,1H3,(H2,12,14,15)(H2,13,19,20)/t5-,6-,7+/m0/s1
InChIKeyPEIYQDSNKNROMJ-LYFYHCNISA-N
XLogP-1.00
TPSA168.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

{(2R,3R,4S,5R)-5-[4-amino-3-(isopropylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134500340
{(2S,3S,4R,5R)-5-[4-amino-3-(isopropylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134500380
Atg7-IN-3
CID 134500401
{(2R,3S,4R,5R)-5-[4-amino-3-(isopropylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134500548
{(2S,3R,4S,5R)-5-[4-amino-3-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134500564
{(2S,3S,5R)-5-[4-amino-3-(isopropylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134500781
{(2S,3S,4R,5R)-5-[4-amino-3-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134500907
[(2R,3S,5R)-5-[4-amino-3-(ethylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamate
CID 134501139
{(2R,3S,4R,5R)-5-[4-amino-3-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134501222
{(2R,3S,5R)-5-[4-amino-3-(isopropylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134501377
{(2R,3R,4S,5R)-5-[4-amino-3-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134501393
[(2R,3S,4R,5R)-5-(4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl sulfamate
CID 134501438

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate (CID 134500553) is [(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate is CSc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12.
What is the InChIKey of [(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is PEIYQDSNKNROMJ-LYFYHCNISA-N. The full InChI is InChI=1S/C11H16N6O5S2/c1-23-11-8-9(12)14-4-15-10(8)17(16-11)7-2-5(18)6(22-7)3-21-24(13,19)20/h4-7,18H,2-3H2,1H3,(H2,12,14,15)(H2,13,19,20)/t5-,6-,7+/m0/s1.
What are the key properties of [(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 376.42 g/mol, XLogP of -1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).