Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 13Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 73727
- Core Entity Id
- 136376
- Source Entity Count
- 1
- Preferred Name
- MLS001333136
- Name En
- Pubchem Id
- 7059571
- Smiles Canonical
- C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)[O-]
- Molecular Formula
- C10H11N5O6P-
- Molecular Weight
- 328.0500
- Inchikey
- IVOMOUWHDPKRLL-KQYNXXCUSA-M
- Inchi
- InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -2.6000
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 158.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
MLS001333136
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
MLS001333136
Itcmdb Generated
ITX-INGREDIENT-00065113258B
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
328.050
Molecular Formula
C10H11N5O6P-
Fda Maximum Daily Dose (Fdamdd)
0.790
Quantitative Estimate Of Drug Likeness（Qed）
0.574