Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8356
- Core Entity Id
- 12458
- Source Entity Count
- 1
- Preferred Name
- 7h-purin-3-ium-6-amine
- Name En
- Pubchem Id
- 5231965
- Smiles Canonical
- C1=NC2=C(N1)C(=NC=[NH+]2)N
- Molecular Formula
- C5H6N5+
- Molecular Weight
- 136.1380
- Inchikey
- GFFGJBXGBJISGV-UHFFFAOYSA-O
- Inchi
- InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/p+1
- Isomeric Smiles
- C1=NC2=C(N1)C(=NC=[NH+]2)N
- Cas Id
- 7224-92-2
- Ob Score
- 34.7896
- Mol Logp
- -0.6458
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7H-Purin-3-Ium-6-Amine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7H-Purin-3-Ium-6-Amine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7H-purin-3-ium-6-amine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7H-purin-3-ium-6-amine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7h-purin-3-ium-6-amine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7h-purin-3-ium-6-amine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7224-92-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7224-92-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7224-92-2
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Purin-6-aminium
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Purin-6-aminium
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-purin-3-ium-6-ylamine
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10411860
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10411860
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80861873
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80861873
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7224-92-27H-Purin-6-aminium7H-purin-3-ium-6-ylamineDTXSID10411860DTXSID80861873
Cross References
Trusted external identifiers retained for this final record.
Cas
7224-92-2
Herb
HBIN013196
Tcmsp
MOL007817
Sym Map
SMIT09183
Pub Chem
5231965
Tcmbank
TCMBANKIN026799
Etcm Ingredient
7H-purin-3-ium-6-amine
Itcmdb Generated
ITX-INGREDIENT-3A7A75854788
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/p+1
Mol Wt
136.138
Cas Id
7224-92-2
Smiles
C1=NC2=C(N1)C(=NC=[NH+]2)N
Mol Log P
-0.6458000000000004
Version
v1,v2
In Ch Ikey
GFFGJBXGBJISGV-UHFFFAOYSA-O
Ob Score
34.78964534.7896452334.79
Suppress
0
Num Hdonors
2
Drug Likeness
0.505
Num Hacceptors
3
Isomeric Smiles
C1=NC2=C(N1)C(=NC=[NH+]2)N
Molecule Weight
135.15
Canonical Smiles
C1=NC2=C(N1)C(=NC=[NH+]2)N
Herb Alias Names
7224-92-27H-Purin-6-aminiumDTXSID10411860DTXSID80861873
Molecular Weight
136.060
Molecular Weight
282.34
Molecular Formula
C5H6N5+
Molecular Formula
C17H18N2O2
Molecular Formula
C5H6N5+
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.061
Quantitative Estimate Of Drug Likeness（Qed）
0.466