[(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

C14H21FN6O5S2 — CID 134500601

IUPAC[(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
SMILESCCC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C14H21FN6O5S2/c1-3-6(2)27-13-8-11(16)18-5-19-12(8)21(20-13)14-9(15)10(22)7(26-14)4-25-28(17,23)24/h5-7,9-10,14,22H,3-4H2,1-2H3,(H2,16,18,19)(H2,17,23,24)/t6?,7-,9+,10-,14-/m1/s1
InChIKeyKVTPEDLFINNQQC-OEJSBOTNSA-N
MW436.49 g/mol
LogP0.12
Rot. Bonds7

About [(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

[(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 (PubChem CID 134500601) has the molecular formula C14H21FN6O5S2 and a molecular weight of 436.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134500601
Molecular FormulaC14H21FN6O5S2
Molecular Weight436.49 g/mol
Exact Mass436.10
IUPAC Name[(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
SMILESCCC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C14H21FN6O5S2/c1-3-6(2)27-13-8-11(16)18-5-19-12(8)21(20-13)14-9(15)10(22)7(26-14)4-25-28(17,23)24/h5-7,9-10,14,22H,3-4H2,1-2H3,(H2,16,18,19)(H2,17,23,24)/t6?,7-,9+,10-,14-/m1/s1
InChIKeyKVTPEDLFINNQQC-OEJSBOTNSA-N
XLogP0.12
TPSA168.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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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,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,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-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,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,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
[(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 134501150
[(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,3R,4S,5R)-5-(4-amino-3-butan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12.
What is the InChIKey of [(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?
The InChIKey is KVTPEDLFINNQQC-OEJSBOTNSA-N. The full InChI is InChI=1S/C14H21FN6O5S2/c1-3-6(2)27-13-8-11(16)18-5-19-12(8)21(20-13)14-9(15)10(22)7(26-14)4-25-28(17,23)24/h5-7,9-10,14,22H,3-4H2,1-2H3,(H2,16,18,19)(H2,17,23,24)/t6?,7-,9+,10-,14-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 436.49 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134500601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).