IngredientID 2731

[(2s,3r,4s,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C9H14N3O8P

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: 5Links: 11

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2731
Core Entity Id: 6222
Source Entity Count: 1
Preferred Name: [(2s,3r,4s,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Name En
Pubchem Id: 16401286
Smiles Canonical: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
Molecular Formula: C9H14N3O8P
Molecular Weight: 323.1980
Inchikey: IERHLVCPSMICTF-YDLFOAGRSA-N
Inchi: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8+/m0/s1
Isomeric Smiles: C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O
Cas Id: 104086-76-2
Ob Score: 11.4078
Mol Logp: -2.4460
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.3740
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

[(2S,3R,4S,5R)-5-(4-Amino-2-Oxopyrimidin-1-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl Dihydrogen Phosphate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

[(2S,3R,4S,5R)-5-(4-Amino-2-Oxopyrimidin-1-Yl)-3,4-Dihydroxyoxolan-2-Yl]Methyl Dihydrogen Phosphate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

[(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[(2s,3r,4s,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

[(2s,3r,4s,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

[(2S,3R,4S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

[(2S,3R,4S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate[(2S,3R,4S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate[(2S,3R,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate[(2S,3R,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

Cross References

Trusted external identifiers retained for this final record.

Cas

104086-76-2

Herb

HBIN006645

Tcmsp

MOL012809

Sym Map

SMIT13539

Pub Chem

16401286

Tcmbank

TCMBANKIN030232

Etcm Ingredient

[(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Itcmdb Generated

ITX-INGREDIENT-F5A8868A2A66

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8+/m0/s1

Mol Wt

323.198

Cas Id

104086-76-2

Mol Log P

-2.446

Version

v1,v2

In Ch Ikey

IERHLVCPSMICTF-YDLFOAGRSA-N

Ob Score

11.4077511.4077501311.408

Suppress

Num Hdonors

Drug Likeness

0.374

Num Hacceptors

Isomeric Smiles

C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O

Molecule Weight

323.23

Canonical Smiles

C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O

Molecular Weight

323.050

Molecular Weight

291.2

Molecular Formula

C9H14N3O8P

Molecular Formula

C9H14N3O6P

Molecular Formula

C9H14N3O8P

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.748

Quantitative Estimate Of Drug Likeness（Qed）

0.379