Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8081
- Core Entity Id
- 12154
- Source Entity Count
- 1
- Preferred Name
- 7-[(2s)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
- Name En
- Pubchem Id
- 688352
- Smiles Canonical
- CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
- Molecular Formula
- C10H14N4O4
- Molecular Weight
- 254.2460
- Inchikey
- KSCFJBIXMNOVSH-LURJTMIESA-N
- Inchi
- InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m0/s1
- Isomeric Smiles
- CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[C@@H](CO)O
- Cas Id
- 479-18-5
- Ob Score
- 42.3126
- Mol Logp
- -2.2131
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-[(2S)-2,3-Dihydroxypropyl]-1,3-Dimethylpurine-2,6-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-[(2S)-2,3-Dihydroxypropyl]-1,3-Dimethylpurine-2,6-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-[(2s)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-[(2s)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(S)-diprophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-diprophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-dyphylline
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-dyphylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dimethyl-7-[(2S)-2,3-dihydroxypropyl]xanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dimethyl-7-[(2S)-2,3-dihydroxypropyl]xanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-purine-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2S)-2,3-dihydroxypropyl]theophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(2S)-2,3-dihydroxypropyl]theophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
72376-77-3
Role
alias
Source
HERB_v2
Preferred
No
Name
72376-77-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diprophylline, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Diprophylline, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
S3D1493BSS
Role
alias
Source
HERB_v2
Preferred
No
Name
S3D1493BSS
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00057146
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S)-1,2-dihydroxy-3-propyl]thiophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S)-1,2-dihydroxy-3-propyl]thiophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-diprophylline(S)-dyphylline1,3-dimethyl-7-[(2S)-2,3-dihydroxypropyl]xanthine7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-purine-2,6-dione7-[(2S)-2,3-dihydroxypropyl]theophylline72376-77-3Diprophylline, (S)-S3D1493BSSZINC00057146[(2S)-1,2-dihydroxy-3-propyl]thiophyllin
Cross References
Trusted external identifiers retained for this final record.
Cas
479-18-5
Herb
HBIN012898
Tcmsp
MOL001701
Sym Map
SMIT04072
Pub Chem
688352
Tcmbank
TCMBANKIN033781
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m0/s1
Mol Wt
254.246
Cas Id
479-18-5
Mol Log P
-2.213099999999999
Version
v1,v2
In Ch Ikey
KSCFJBIXMNOVSH-LURJTMIESA-N
Ob Score
42.31262842.3126280242.313
Suppress
0
Num Hdonors
2
Drug Likeness
0.646
Num Hacceptors
8
Isomeric Smiles
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[C@@H](CO)O
Molecule Weight
254.28
Canonical Smiles
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
Herb Alias Names
72376-77-3(S)-dyphylline(S)-diprophylline7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dioneDiprophylline, (S)-S3D1493BSS[(2S)-1,2-dihydroxy-3-propyl]thiophyllin7-[(2S)-2,3-dihydroxypropyl]theophylline1,3-dimethyl-7-[(2S)-2,3-dihydroxypropyl]xanthine
Molecular Weight
254.24
Molecular Formula
C10H14N4O4
Molecular Formula
C10H14N4O4
Num Rotatable Bonds
3