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CAS 102212-99-7 5-BROMO-2′-DEOXYURIDINE 5′-TRIPHOSPHATE SODIUM SALT molecular structure lightbox
CAS RN: 102212-99-7

5-BROMO-2′-DEOXYURIDINE 5′-TRIPHOSPHATE SODIUM SALT

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250903 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS102212-99-7
  • Purity/Analytical Methods: >99.0%
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102212-99-7 / [[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Brdutp | 5-Bromodeoxyuridine triphosphate | Bromodeoxyuridine triphosphate

Standard CAS: 102212-99-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102212-99-7
Multi CAS
Yes
Molecular Formula
C9H14BrN2O14P3
Molecular Weight
547.040000
Exact Mass
545.884130
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C9H14BrN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKey
BLQCQNFLEGAHPA-RRKCRQDMSA-N
Synonyms
Brdutp 5-Bromodeoxyuridine triphosphate Bromodeoxyuridine triphosphate RefChem:121576 5-Bromo-2'-deoxyuridine 5'-triphosphate sodium salt

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
6
Molar refractivity
93.37
TPSA
244.14

LogP / Solubility

WLOGP
-0.71
MLOGP
-0.58
XLogP3
-4.1
Consensus LogP
-1.8
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.56

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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