IngredientID 2603
(2r,3s,5s)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
C10H13N5O3
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Herb: 1Ingredient: 1Target: 22Links: 25
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2603
- Core Entity Id
- 6081
- Source Entity Count
- 1
- Preferred Name
- (2r,3s,5s)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
- Name En
- Pubchem Id
- 12800099
- Smiles Canonical
- C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O
- Molecular Formula
- C10H13N5O3
- Molecular Weight
- 251.2460
- Inchikey
- OLXZPDWKRNYJJZ-XVMARJQXSA-N
- Inchi
- InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7-/m0/s1
- Isomeric Smiles
- C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C(N=CN=C32)N)CO)O
- Cas Id
- 958-09-8
- Ob Score
- 30.1270
- Mol Logp
- -0.9508
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3S,5S)-5-(6-Aminopurin-9-Yl)-2-(Hydroxymethyl)Oxolan-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3s,5s)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3s,5s)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3S,5S)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,5S)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,5S)-5-(6-amino-9-purinyl)-2-(hydroxymethyl)-3-tetrahydrofuranol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-methylol-tetrahydrofuran-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2'-Deoxy-a-adenosine
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-Deoxy-a-adenosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2a(2)-Deoxy-alpha-adenosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2a(2)-Deoxy-alpha-adenosine
Role
alias
Source
HERB_v2
Preferred
No
Name
3413-66-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3413-66-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(2-Deoxy-alpha-D-erythro-pentofuranosyl)-9H-purin-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(2-Deoxy-alpha-D-erythro-pentofuranosyl)-9H-purin-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenine deoxyribonucleoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenine deoxyribonucleoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epitope ID:167473
Role
alias
Source
HERB_v2
Preferred
No
Name
Epitope ID:167473
Role
alias
Source
itcmdb_public
Preferred
No
Name
deoxyadenosine
Role
alias
Source
HERB_v2
Preferred
No
Name
deoxyadenosine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S,5S)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol(2R,3S,5S)-5-(6-amino-9-purinyl)-2-(hydroxymethyl)-3-tetrahydrofuranol(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-methylol-tetrahydrofuran-3-ol2'-Deoxy-a-adenosine2a(2)-Deoxy-alpha-adenosine3413-66-95-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL9-(2-Deoxy-alpha-D-erythro-pentofuranosyl)-9H-purin-6-amineAdenine deoxyribonucleosideEpitope ID:167473deoxyadenosine
Cross References
Trusted external identifiers retained for this final record.
Cas
958-09-8
Herb
HBIN006496
Npass
NPC137784
Tcmsp
MOL009000
Sym Map
SMIT10196
Pub Chem
12800099
Tcmbank
TCMBANKIN035484
Etcm Ingredient
(2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Itcmdb Generated
ITX-INGREDIENT-FD6E57001F07
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7-/m0/s1
Mol Wt
251.246
Cas Id
958-09-8
Mol Log P
-0.9508000000000003
Version
v1,v2
In Ch Ikey
OLXZPDWKRNYJJZ-XVMARJQXSA-N
Ob Score
30.12730.12728530.12728529
Suppress
0
Num Hdonors
3
Drug Likeness
0.629
Num Hacceptors
8
Isomeric Smiles
C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C(N=CN=C32)N)CO)O
Molecule Weight
251.28
Canonical Smiles
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O
Herb Alias Names
3413-66-92'-Deoxy-a-adenosine(2R,3S,5S)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol9-(2-Deoxy-alpha-D-erythro-pentofuranosyl)-9H-purin-6-aminedeoxyadenosineAdenine deoxyribonucleoside5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OLEpitope ID:1674732a(2)-Deoxy-alpha-adenosine
Molecular Weight
251.100
Molecular Weight
251.24
Molecular Formula
C10H13N5O3
Molecular Formula
C10H13N5O3
Molecular Formula
C10H13N5O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.454
Quantitative Estimate Of Drug Likeness（Qed）
0.539