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

C13H20N6O5S2 — CID 134500781

IUPAC[(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCC(C)Sc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIInChI=1S/C13H20N6O5S2/c1-6(2)25-13-10-11(14)16-5-17-12(10)19(18-13)9-3-7(20)8(24-9)4-23-26(15,21)22/h5-9,20H,3-4H2,1-2H3,(H2,14,16,17)(H2,15,21,22)/t7-,8-,9+/m0/s1
InChIKeyQYDKZZZPZVYXKY-XHNCKOQMSA-N
MW404.47 g/mol
LogP-0.22
Rot. Bonds6

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

[(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500781) has the molecular formula C13H20N6O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134500781
Molecular FormulaC13H20N6O5S2
Molecular Weight404.47 g/mol
Exact Mass404.09
IUPAC Name[(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate
SMILESCC(C)Sc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIInChI=1S/C13H20N6O5S2/c1-6(2)25-13-10-11(14)16-5-17-12(10)19(18-13)9-3-7(20)8(24-9)4-23-26(15,21)22/h5-9,20H,3-4H2,1-2H3,(H2,14,16,17)(H2,15,21,22)/t7-,8-,9+/m0/s1
InChIKeyQYDKZZZPZVYXKY-XHNCKOQMSA-N
XLogP-0.22
TPSA168.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate (CID 134500781) is [(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate is CC(C)Sc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12.
What is the InChIKey of [(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is QYDKZZZPZVYXKY-XHNCKOQMSA-N. The full InChI is InChI=1S/C13H20N6O5S2/c1-6(2)25-13-10-11(14)16-5-17-12(10)19(18-13)9-3-7(20)8(24-9)4-23-26(15,21)22/h5-9,20H,3-4H2,1-2H3,(H2,14,16,17)(H2,15,21,22)/t7-,8-,9+/m0/s1.
What are the key properties of [(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate?
[(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 404.47 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).