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

C17H19FN6O6S2 — CID 153295323

IUPAC[(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCOc1ccc(F)c(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c1
InChIInChI=1S/C17H19FN6O6S2/c1-28-8-2-3-9(18)12(4-8)31-17-14-15(19)21-7-22-16(14)24(23-17)13-5-10(25)11(30-13)6-29-32(20,26)27/h2-4,7,10-11,13,25H,5-6H2,1H3,(H2,19,21,22)(H2,20,26,27)/t10-,11+,13+/m0/s1
InChIKeyGHJYUPXTTAJVPM-DMDPSCGWSA-N
MW486.51 g/mol
LogP0.58
Rot. Bonds7

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

[(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 153295323) has the molecular formula C17H19FN6O6S2 and a molecular weight of 486.51 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
PubChem CID153295323
Molecular FormulaC17H19FN6O6S2
Molecular Weight486.51 g/mol
Exact Mass486.08
IUPAC Name[(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCOc1ccc(F)c(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c1
InChIInChI=1S/C17H19FN6O6S2/c1-28-8-2-3-9(18)12(4-8)31-17-14-15(19)21-7-22-16(14)24(23-17)13-5-10(25)11(30-13)6-29-32(20,26)27/h2-4,7,10-11,13,25H,5-6H2,1H3,(H2,19,21,22)(H2,20,26,27)/t10-,11+,13+/m0/s1
InChIKeyGHJYUPXTTAJVPM-DMDPSCGWSA-N
XLogP0.58
TPSA177.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate with MolForge

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Related Compounds

[(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid
CID 153295444
[(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate
CID 153295254
[(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-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 149098788
[(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,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,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,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,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol
CID 59098868
[(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
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(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) is [(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[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-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate is COc1ccc(F)c(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c1.
What is the InChIKey of [(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is GHJYUPXTTAJVPM-DMDPSCGWSA-N. The full InChI is InChI=1S/C17H19FN6O6S2/c1-28-8-2-3-9(18)12(4-8)31-17-14-15(19)21-7-22-16(14)24(23-17)13-5-10(25)11(30-13)6-29-32(20,26)27/h2-4,7,10-11,13,25H,5-6H2,1H3,(H2,19,21,22)(H2,20,26,27)/t10-,11+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 486.51 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 153295323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).