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

C10H14N6O6S — CID 134501438

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNc1ncnc2c1cnn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H14N6O6S/c11-8-4-1-15-16(9(4)14-3-13-8)10-7(18)6(17)5(22-10)2-21-23(12,19)20/h1,3,5-7,10,17-18H,2H2,(H2,11,13,14)(H2,12,19,20)/t5-,6-,7-,10-/m1/s1
InChIKeyGDGSWPNRFYCUDB-DAGMQNCNSA-N
MW346.33 g/mol
LogP-2.75
Rot. Bonds4

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

[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134501438) has the molecular formula C10H14N6O6S and a molecular weight of 346.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134501438
Molecular FormulaC10H14N6O6S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNc1ncnc2c1cnn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H14N6O6S/c11-8-4-1-15-16(9(4)14-3-13-8)10-7(18)6(17)5(22-10)2-21-23(12,19)20/h1,3,5-7,10,17-18H,2H2,(H2,11,13,14)(H2,12,19,20)/t5-,6-,7-,10-/m1/s1
InChIKeyGDGSWPNRFYCUDB-DAGMQNCNSA-N
XLogP-2.75
TPSA188.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.33
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 134501438) is [(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is Nc1ncnc2c1cnn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is GDGSWPNRFYCUDB-DAGMQNCNSA-N. The full InChI is InChI=1S/C10H14N6O6S/c11-8-4-1-15-16(9(4)14-3-13-8)10-7(18)6(17)5(22-10)2-21-23(12,19)20/h1,3,5-7,10,17-18H,2H2,(H2,11,13,14)(H2,12,19,20)/t5-,6-,7-,10-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 346.33 g/mol, XLogP of -2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134501438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).