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

C12H18N6O5S2 — CID 134501139

IUPAC[(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCCSc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIInChI=1S/C12H18N6O5S2/c1-2-24-12-9-10(13)15-5-16-11(9)18(17-12)8-3-6(19)7(23-8)4-22-25(14,20)21/h5-8,19H,2-4H2,1H3,(H2,13,15,16)(H2,14,20,21)/t6-,7+,8+/m0/s1
InChIKeyBCXBJKSUTZHZCN-XLPZGREQSA-N
MW390.45 g/mol
LogP-0.61
Rot. Bonds6

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

[(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134501139) has the molecular formula C12H18N6O5S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134501139
Molecular FormulaC12H18N6O5S2
Molecular Weight390.45 g/mol
Exact Mass390.08
IUPAC Name[(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCCSc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIInChI=1S/C12H18N6O5S2/c1-2-24-12-9-10(13)15-5-16-11(9)18(17-12)8-3-6(19)7(23-8)4-22-25(14,20)21/h5-8,19H,2-4H2,1H3,(H2,13,15,16)(H2,14,20,21)/t6-,7+,8+/m0/s1
InChIKeyBCXBJKSUTZHZCN-XLPZGREQSA-N
XLogP-0.61
TPSA168.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate (CID 134501139) is [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[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-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate is CCSc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is BCXBJKSUTZHZCN-XLPZGREQSA-N. The full InChI is InChI=1S/C12H18N6O5S2/c1-2-24-12-9-10(13)15-5-16-11(9)18(17-12)8-3-6(19)7(23-8)4-22-25(14,20)21/h5-8,19H,2-4H2,1H3,(H2,13,15,16)(H2,14,20,21)/t6-,7+,8+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 390.45 g/mol, XLogP of -0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134501139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).