2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C11H14BrN5O5 — CID 72562984

IUPAC2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCC1(O)C(O)C(CO)OC1n1nc(Br)c2c(NO)ncnc21
InChIInChI=1S/C11H14BrN5O5/c1-11(20)6(19)4(2-18)22-10(11)17-9-5(7(12)15-17)8(16-21)13-3-14-9/h3-4,6,10,18-21H,2H2,1H3,(H,13,14,16)
InChIKeyJSOOLCDZJIMCNU-UHFFFAOYSA-N
MW376.17 g/mol
LogP-0.61
Rot. Bonds3

About 2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 72562984) has the molecular formula C11H14BrN5O5 and a molecular weight of 376.17 g/mol. Its IUPAC name is 2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID72562984
Molecular FormulaC11H14BrN5O5
Molecular Weight376.17 g/mol
Exact Mass375.02
IUPAC Name2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCC1(O)C(O)C(CO)OC1n1nc(Br)c2c(NO)ncnc21
InChIInChI=1S/C11H14BrN5O5/c1-11(20)6(19)4(2-18)22-10(11)17-9-5(7(12)15-17)8(16-21)13-3-14-9/h3-4,6,10,18-21H,2H2,1H3,(H,13,14,16)
InChIKeyJSOOLCDZJIMCNU-UHFFFAOYSA-N
XLogP-0.61
TPSA145.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,5R)-2-[4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127357
(3R,4R,5R)-5-(hydroxymethyl)-2-[3-iodo-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-methyloxolane-3,4-diol
CID 70830410
7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 21040852
(3R,4R,5R)-2-[5-ethynyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 91193284
(3R)-2-[5-ethynyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58681709
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 72562978
(2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 160652239
2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 72562976
(2R,3R,4R,5R)-2-[4-(hydroxyamino)-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 11646837
(4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127309
(3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59791421
2-[4-(hydroxyamino)-5-[(E)-2-methoxyethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 21040822

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of 2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 72562984) is 2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for 2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for 2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is CC1(O)C(O)C(CO)OC1n1nc(Br)c2c(NO)ncnc21.
What is the InChIKey of 2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is JSOOLCDZJIMCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O5/c1-11(20)6(19)4(2-18)22-10(11)17-9-5(7(12)15-17)8(16-21)13-3-14-9/h3-4,6,10,18-21H,2H2,1H3,(H,13,14,16).
What are the key properties of 2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 376.17 g/mol, XLogP of -0.61, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 72562984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).