CAS 3680-71-5|3H,7H-pyrrolo[2,3-d]pyrimidin-4-one|3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one|3H-Pyrrolo[2,3-d]pyrimidin-4(7H)-one|3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one|7-Deazahypoxanthine|3,7-Dih...

General Information

Structure

Molecular Formula

C₆H₅N₃O

Molecular Mass

135.1234

Exact Mass

135.0432618

Charge

InChI

InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)

InChIKey

FBMZEITWVNHWJW-UHFFFAOYSA-N

Canonic Smiles

O=c1[nH]cnc2c1cc[nH]2

Isomeric Smiles

[nH]1cnc2c(c1=O)cc[nH]2

Calculated Properties

JChem

Acid pKa

9.894313

H Acceptors

H Donor

LogD (pH = 5.5)

-0.11461386

LogD (pH = 7.4)

-0.10671336

Log P

-0.10608309

Molar Refractivity

36.9115

Polarizability

12.747434

Polar Surface Area

57.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

3H,7H-pyrrolo[2,3-d]pyrimidin-4-one

IUPAC name

3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

Synonyms

3H-Pyrrolo[2,3-d]pyrimidin-4(7H)-one3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one7-Deazahypoxanthine3,7-Dihydro-4-oxo-4H-pyrrolo[2,3-d]pyrimidine3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one 95+%3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-oneNSC 1241647-DeazahypoxanthineNSC 592517-Deaza-6-hydroxy Purine

Names and Identifiers

Registration numbers

CAS Number

3680-71-5

MDL Number

MFCD08234923MFCD01686814

PubChem SID

162057903

PubChem CID

96194

Registration numbers

Properties