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

C17H20N6O6S2 — CID 153295256

IUPAC[(2R,3S,4R,5R)-5-[4-amino-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c1
InChIInChI=1S/C17H20N6O6S2/c1-8-3-2-4-9(5-8)30-16-11-14(18)20-7-21-15(11)23(22-16)17-13(25)12(24)10(29-17)6-28-31(19,26)27/h2-5,7,10,12-13,17,24-25H,6H2,1H3,(H2,18,20,21)(H2,19,26,27)/t10-,12-,13-,17-/m1/s1
InChIKeyYPIQMHCQPHVWIF-CNEMSGBDSA-N
MW468.52 g/mol
LogP-0.29
Rot. Bonds6

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

[(2R,3S,4R,5R)-5-[4-amino-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 153295256) has the molecular formula C17H20N6O6S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-amino-3-(3-methylphenyl)sulfanylpyrazolo[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-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID153295256
Molecular FormulaC17H20N6O6S2
Molecular Weight468.52 g/mol
Exact Mass468.09
IUPAC Name[(2R,3S,4R,5R)-5-[4-amino-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c1
InChIInChI=1S/C17H20N6O6S2/c1-8-3-2-4-9(5-8)30-16-11-14(18)20-7-21-15(11)23(22-16)17-13(25)12(24)10(29-17)6-28-31(19,26)27/h2-5,7,10,12-13,17,24-25H,6H2,1H3,(H2,18,20,21)(H2,19,26,27)/t10-,12-,13-,17-/m1/s1
InChIKeyYPIQMHCQPHVWIF-CNEMSGBDSA-N
XLogP-0.29
TPSA188.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-cyclopentylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 149098788
[(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-[(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-[(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-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-[[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-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 153295323
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
[(3aR,4R,6R,6aR)-4-(4-amino-3-carbamothioylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 134501280
[(3aR,4R,6R,6aR)-4-[4-amino-3-(1-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 134500567

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-3-(3-methylphenyl)sulfanylpyrazolo[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-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 153295256) is [(2R,3S,4R,5R)-5-[4-amino-3-(3-methylphenyl)sulfanylpyrazolo[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-(3-methylphenyl)sulfanylpyrazolo[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-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-amino-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is YPIQMHCQPHVWIF-CNEMSGBDSA-N. The full InChI is InChI=1S/C17H20N6O6S2/c1-8-3-2-4-9(5-8)30-16-11-14(18)20-7-21-15(11)23(22-16)17-13(25)12(24)10(29-17)6-28-31(19,26)27/h2-5,7,10,12-13,17,24-25H,6H2,1H3,(H2,18,20,21)(H2,19,26,27)/t10-,12-,13-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-amino-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-[4-amino-3-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 468.52 g/mol, XLogP of -0.29, 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-(3-methylphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 153295256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).