7-Deazahypoxanthine

HCID 135408689CAS 3680-71-5
Substructure searchFind similar structures

Basic information

Standard SMILES
O=c1[nH]cnc2[nH]ccc12
InChIKey
FBMZEITWVNHWJW-UHFFFAOYSA-N
Molecular formula
C6H5N3O
Average molar mass
135.12 g/mol
Monoisotopic mass
135.04326179

Names & identifiers

Preferred name
7-Deazahypoxanthine
IUPAC
3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
English name
Pyrrolo[2,3-d]pyrimidin-4-ol
Molecular formula
C6H5N3O
Molecular weight
135.12

Names & synonyms

3680-71-57-Deazahypoxanthine3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one4-Hydroxypyrrolopyrimidine1,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-ONENSC 59251NSC 1241641,7-Dihydro-4H-pyrrolo(2,3-d)pyrimidin-4-oneDTXSID301902813,7-Dihydro-4H-pyrrolo(2,3-d)pyrimidin-4-oneRefChem:105983DTXCID40112772
Show more names
1H-Pyrrolo[2,3-d]pyrimidin-4-ol3,7-DIHYDRO-PYRROLO[2,3-D]PYRIMIDIN-4-ONE1,7-dih7-Deaza-6-hydroxy
FBMZEITWVNHWJW-UHFFFAOYSA-N7H-Pyrrolo[2,3-d]pyrimidin-4-olPyrrolo[2,3-d]pyrimidin-4-ol3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one4-hydroxypyrrolo[2,3-d]pyrimidine1H-PYRROLO[2,3-D]PYRIMIDIN-4(7H)-ONE1194710-85-44-Hydroxy-7H-pyrrolo[2,3-d]pyrimidine

Database identifiers

CAS
3680-71-5
PubChem CID
135408689
DTXSID
DTXSID30190281
ChEMBL
CHEMBL186582
UNII
8W6UF5S8F3
EC Number
640-613-6
Nikkaji
J641.018I

Properties

Computed structural properties

XLogP
-0.2
Topological polar surface area
57.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
10

Physicochemical properties

Melting point
345 · 345-348°C
Boiling point
473.1 · 473.1±18.0 °C(Predicted)
Density
1.62 · 1.62±0.1 g/cm3(Predicted)
RTECS
9440000 · UY9440000
storage temp.
2 · 2-8°C
solubility
Soluble in dimethyl sulfoxide.

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (12.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (89.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (10.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (12.8%)；Skin Sens. 1 (89.4%)；Eye Irrit. 2 (100%)；STOT SE 3 (10.6%)

Safety data

wgk
3
hs_code
29335990
risk_code
36-43
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi

Chemistry & industry

Applications

UsesXanthine oxidase-activated prodrug of thymidine phosphorylase inhibitor

UsesPyrrolo[2,3-d]pyrimidin-4-ol is used as pharmaceutical intermediate.

Upstream & downstream products

Suppliers50 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]

Related reactions

11 records
New reaction record

Linked notes

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