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

C13H20N6O6S2 — CID 134500380

IUPAC[(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCC(C)Sc1nn([C@@H]2O[C@@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C13H20N6O6S2/c1-5(2)26-12-7-10(14)16-4-17-11(7)19(18-12)13-9(21)8(20)6(25-13)3-24-27(15,22)23/h4-6,8-9,13,20-21H,3H2,1-2H3,(H2,14,16,17)(H2,15,22,23)/t6-,8+,9+,13+/m0/s1
InChIKeyCDIBRSZOZOHBQK-FCCZHNFCSA-N
MW420.47 g/mol
LogP-1.25
Rot. Bonds6

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

[(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500380) has the molecular formula C13H20N6O6S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134500380
Molecular FormulaC13H20N6O6S2
Molecular Weight420.47 g/mol
Exact Mass420.09
IUPAC Name[(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCC(C)Sc1nn([C@@H]2O[C@@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C13H20N6O6S2/c1-5(2)26-12-7-10(14)16-4-17-11(7)19(18-12)13-9(21)8(20)6(25-13)3-24-27(15,22)23/h4-6,8-9,13,20-21H,3H2,1-2H3,(H2,14,16,17)(H2,15,22,23)/t6-,8+,9+,13+/m0/s1
InChIKeyCDIBRSZOZOHBQK-FCCZHNFCSA-N
XLogP-1.25
TPSA188.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 134500380) is [(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is CC(C)Sc1nn([C@@H]2O[C@@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of [(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is CDIBRSZOZOHBQK-FCCZHNFCSA-N. The full InChI is InChI=1S/C13H20N6O6S2/c1-5(2)26-12-7-10(14)16-4-17-11(7)19(18-12)13-9(21)8(20)6(25-13)3-24-27(15,22)23/h4-6,8-9,13,20-21H,3H2,1-2H3,(H2,14,16,17)(H2,15,22,23)/t6-,8+,9+,13+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 420.47 g/mol, XLogP of -1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).