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

C13H19FN6O5S2 — CID 134500340

IUPAC[(2R,3R,4S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C13H19FN6O5S2/c1-5(2)26-12-7-10(15)17-4-18-11(7)20(19-12)13-8(14)9(21)6(25-13)3-24-27(16,22)23/h4-6,8-9,13,21H,3H2,1-2H3,(H2,15,17,18)(H2,16,22,23)/t6-,8+,9-,13-/m1/s1
InChIKeyGXZMWGQFGQGFLM-GURMABIDSA-N
MW422.46 g/mol
LogP-0.27
Rot. Bonds6

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

[(2R,3R,4S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500340) has the molecular formula C13H19FN6O5S2 and a molecular weight of 422.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-amino-3-propan-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-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134500340
Molecular FormulaC13H19FN6O5S2
Molecular Weight422.46 g/mol
Exact Mass422.08
IUPAC Name[(2R,3R,4S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C13H19FN6O5S2/c1-5(2)26-12-7-10(15)17-4-18-11(7)20(19-12)13-8(14)9(21)6(25-13)3-24-27(16,22)23/h4-6,8-9,13,21H,3H2,1-2H3,(H2,15,17,18)(H2,16,22,23)/t6-,8+,9-,13-/m1/s1
InChIKeyGXZMWGQFGQGFLM-GURMABIDSA-N
XLogP-0.27
TPSA168.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-3-propan-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-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate (CID 134500340) is [(2R,3R,4S,5R)-5-(4-amino-3-propan-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-propan-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-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is CC(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-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is GXZMWGQFGQGFLM-GURMABIDSA-N. The full InChI is InChI=1S/C13H19FN6O5S2/c1-5(2)26-12-7-10(15)17-4-18-11(7)20(19-12)13-8(14)9(21)6(25-13)3-24-27(16,22)23/h4-6,8-9,13,21H,3H2,1-2H3,(H2,15,17,18)(H2,16,22,23)/t6-,8+,9-,13-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3R,4S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 422.46 g/mol, XLogP of -0.27, 6 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-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).