CAS 3083-77-0 Tgba01AD (HCID 1177)

Overview

Spongouridin is a pyrimidine nucleoside.

Names & identifiers

Preferred name: Tgba01AD
IUPAC: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
English name: 1-beta-D-Arabinofuranosyluracil
Molecular formula: C9H12N2O6
Molecular weight: 244.2

Names & synonyms

40436-51-9TGBA01ADRefChem:1889881-pentofuranosylpyrimidine-2,4(1H,3H)-dioneSpongouridinUracil-3-ribosideUracil, 1-.beta.-D-ribofuranosyl-1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dioneC9H12N2O6Uridine-5-d1-(3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Show more names

ARABINOFURANOSYLURACIL1-β-D-ArabinofuranosyluracilSpongouridine1-β-D-ArabinofuranosyluracilAra-UrarauridineUracyl ArabinosideURACIL-1-BETA-D-ARABINOFURANOSIDEARA-U

s2029s4807Uracil, 1-.beta.-D-arabinofuranosyl-1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4(1H,3H)-dione?-D-Uridine[1',2',3',4',5'-13C5]uridinestarbld0037839Diquafosol Impurity-URD

Database identifiers

CAS: 3083-77-0、40436-51-9、58-96-8
PubChem CID: 1177
DTXSID: DTXSID80861595
ChEMBL: CHEMBL68846
ChEBI: CHEBI:143353

Properties

Computed structural properties

XLogP: -2
Topological polar surface area: 119 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 370

Experimental & physicochemical properties

LogP-1.81

Physicochemical properties

Melting point: 220 · 220-222°C
storage temp.: -20 °C · -20°C
solubility: Methanol (Slightly), Water (Slightly)
form: Powder
pka: 1 · pK1:9.30 (25°C)
Density: 1.674 · 1.674±0.06 g/cm3(Predicted)
color: White to Off-white
biological source: synthetic (organic)
Water Solubility: 50 mg/mL, · water: 50mg/mL, clear, colorless
BRN: 28749 · 28749
Major Application: pharmaceutical
InChI: InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/s3
InChIKey: DRTQHJPVMGBUCF-YEZNIHIWNA-N
SMILES: O[C@H]1[C@@H]([C@@H](CO)O[C@H]1N1C=CC(=O)NC1=O)O |&1:1,2,3,7,r|
CAS DataBase Reference: 3083 · 3083-77-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 0 WMW5NQF · ZK0WMW5NQF
NCI Drug Dictionary: uridine
UNSPSC Code: 41116107 · 41116107
NACRES: 51 · NA.51
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 315 · H315-H361-H335-H302-H341-H373-H332-H319-H312
Precautionary statements: 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P201-P202-P281-P308+P313-P405-P501-P280-P302+P352-P312-P322-P363-P501-P260-P314-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P201-P202-P281-P308+P313-P405-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-36-26
WGK Germany: 3 · 3
RTECS: 8818000 · YQ8818000
F: 3 · 3
HS Code: 29349990 · 29349990
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

Safety data

F: 3
wgk: 3
rtecs: YQ8818000
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS08
hazard_code: Xi
safety_code: 22-24/25-36-26
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H361-H335-H302-H341-H373-H332-H319-H312
Precautionary statements: P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P201-P202-P281-P308+P313-P405-P501-P280-P302+P352-P312-P322-P363-P501-P260-P314-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P201-P202-P281-P308+P313-P405-P501

Chemistry & industry

Applications

Description1-β-D-Arabinofuranosyluracil (ara-U) is an inactive metabolite of cytarabine . Ara-U is formed when cytarabine undergoes deamination by cytidine deaminase.

Uses1-beta-D-Arabinofuranosyluracil is used for the treatment of severe acute respiratory syndrome (SARS).

Upstream & downstream products

Upstream raw materials

6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one, 2,3,3a,9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, (2R,3R,3aR,9aR)-2,2'-Cyclouridine Gemcitabine Cytarabine Uridine

Downstream products

Vidarabine Thymine-beta-D-arabinofuranoside Cytarabine Impurity 12

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

Additional notes

DefinitionChEBI: A natural product found in Lepisorus contortus.

Related reactions

10 records

New reaction record

HRID 126220As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 137518As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 149769As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 288445As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 301356As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 956747As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1113012As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1148332As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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Basic information