ITCMDBv1
IngredientID 9129

9-(beta-d-xylofuranosyl)guanine delta-5'-monophosphate

C10H14N5O8P

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Herb: 1Ingredient: 1Target: 14Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9129
Core Entity Id
13313
Source Entity Count
1
Preferred Name
9-(beta-d-xylofuranosyl)guanine delta-5'-monophosphate
Name En
Pubchem Id
135612767
Smiles Canonical
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Molecular Formula
C10H14N5O8P
Molecular Weight
363.2230
Inchikey
RQFCJASXJCIDSX-FTWQFJAYSA-N
Inchi
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6-,9-/m1/s1
Isomeric Smiles
C1=NC2=C(N1[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Cas Id
47349-49-5
Ob Score
13.2600
Mol Logp
-2.5697
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
9-(Beta-D-Xylofuranosyl)Guanine Delta-5'-Monophosphate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
9-(Beta-D-Xylofuranosyl)Guanine Delta-5'-Monophosphate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-(beta-D-Xylofuranosyl)guanine delta-5'-monophosphate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-(beta-D-Xylofuranosyl)guanine delta-5'-monophosphate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-(beta-d-xylofuranosyl)guanine delta-5'-monophosphate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-(beta-d-xylofuranosyl)guanine delta-5'-monophosphate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-amino-9-(5-O-phosphono-beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-9-(5-O-phosphono-beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
47349-49-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
47349-49-5
Role
alias
Source
TCMBank
Preferred
No
Name
47349-49-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Purin-6-one, 2-amino-1,9-dihydro-9-(5-O-phosphono-beta-D-xylofuranosyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Purin-6-one, 2-amino-1,9-dihydro-9-(5-O-phosphono-beta-D-xylofuranosyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Purin-6-one, 2-amino-1,9-dihydro-9-(5-O-phosphono-beta-D-xylofuranosyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2364560
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2364560
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30197114
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30197114
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27456921
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27456921
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16113251
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16113251
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4360700
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4360700
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Role
alias
Source
TCMBank
Preferred
No
Name
guanosin-5'-monophosphat
Role
alias
Source
itcmdb_public
Preferred
No
Name
guanosin-5'-monophosphat
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-amino-9-(5-O-phosphono-beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one47349-49-56H-Purin-6-one, 2-amino-1,9-dihydro-9-(5-O-phosphono-beta-D-xylofuranosyl)-CHEMBL2364560DTXSID30197114Q27456921SCHEMBL16113251SCHEMBL4360700[(2R,3R,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate[(2R,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate[(2R,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate[(2R,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphateguanosin-5'-monophosphat

Cross References

Trusted external identifiers retained for this final record.

Cas
47349-49-5
Herb
HBIN014069
Tcmsp
MOL012818
Sym Map
SMIT13546
Pub Chem
135612767
Tcmbank
TCMBANKIN005921
Etcm Ingredient
9-(beta-D-Xylofuranosyl)guanine delta-5'-monophosphate
Itcmdb Generated
ITX-INGREDIENT-96BB54DB0285

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6-,9-/m1/s1
Mol Wt
363.223
Cas Id
47349-49-5
Smiles
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Mol Log P
-2.569699999999999
Version
v1,v2
In Ch Ikey
RQFCJASXJCIDSX-FTWQFJAYSA-N
Ob Score
13.2613.2601977313.260198
Suppress
0
Num Hdonors
6
Drug Likeness
0.311
Num Hacceptors
10
Isomeric Smiles
C1=NC2=C(N1[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Molecule Weight
363.26
Canonical Smiles
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
Herb Alias Names
47349-49-52-amino-9-(5-O-phosphono-beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one6H-Purin-6-one, 2-amino-1,9-dihydro-9-(5-O-phosphono-beta-D-xylofuranosyl)-guanosin-5'-monophosphatSCHEMBL4360700CHEMBL2364560SCHEMBL16113251DTXSID30197114Q27456921
Molecular Weight
363.060
Molecular Weight
363.22
Molecular Formula
C10H14N5O8P
Molecular Formula
C10H14N5O8P
Molecular Formula
C10H14N5O8P
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.673
Quantitative Estimate Of Drug Likeness（Qed）
0.315