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CAS 112898-15-4 2′- AND 3′-O-(4-BENZOYLBENZOYL)-ADENOSINE 5′-TRIPHOSPHATE TRIETHYLAMMONIUM SALT molecular structure lightbox
CAS RN: 112898-15-4

2′- AND 3′-O-(4-BENZOYLBENZOYL)-ADENOSINE 5′-TRIPHOSPHATE TRIETHYLAMMONIUM SALT

Product Availability

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7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260127 5mg / 25mg / 100mg Confirm by inquiry Shanghai 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250627 100mg In stock Shanghai Inquiry
Batchno.20250330 10mg In stock Shanghai Inquiry
Batchno.20250929 1mg In stock Shanghai Inquiry
Batchno.20250913 25mg In stock Shanghai Inquiry
Batchno.20250320 50mg In stock Shanghai Inquiry
Batchno.20250220 5mg In stock Shanghai Inquiry
  • Product code: SSC-013153
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 112898-15-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

112898-15-4 / [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate;N,N-diethylethanamine

DTXSID60745566 | 3'-O-(4-Benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosphate)--N,N-diethylethanamine (1/1) | RefChem:1065415

Standard CAS: 112898-15-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112898-15-4
Multi CAS
Yes
Molecular Formula
C30H39N6O15P3
Molecular Weight
816.600000
Exact Mass
816.168626
SMILES
CCN(CC)CC.C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C24H24N5O15P3.C6H15N/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13;1-4-7(5-2)6-3/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35);4-6H2,1-3H3/t16-,19-,20-,23-;/m1./s1
InChIKey
HVOVBTNCGADRTH-WBLDMZOZSA-N
Synonyms
DTXSID60745566 3'-O-(4-Benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosphate)--N,N-diethylethanamine (1/1) RefChem:1065415 DTXCID90696310 BzATP triethylammonium salt

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
21
Fraction Csp3
0.37
Rotatable bonds
15
H-bond acceptors
17
H-bond donors
6
Molar refractivity
188.45
TPSA
305.51

LogP / Solubility

WLOGP
2.81
MLOGP
2.55
XLogP3
2.81
Consensus LogP
2.72
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.7

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
8

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