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CAS 101020-79-5 Ademetionine 1,4-butanedisulfonate molecular structure lightbox
CAS RN: 101020-79-5

Ademetionine 1,4-butanedisulfonate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250425 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Chongqing Inquiry
  • Product code: SSC-001887
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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: 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 101020-79-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

101020-79-5 / bis([(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium);butane-1,4-disulfonate;bis(butane-1,4-disulfonic acid)

Standard CAS: 101020-79-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101020-79-5
Multi CAS
Yes
Molecular Formula
C42H74N12O28S8
Molecular Weight
1451.600000
Exact Mass
1450.250119
SMILES
C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.C(CCS(=O)(=O)O)CS(=O)(=O)O.C(CCS(=O)(=O)O)CS(=O)(=O)O.C(CCS(=O)(=O)[O-])CS(=O)(=O)[O-]
InChI
InChI=1S/2C15H22N6O5S.3C4H10O6S2/c2*1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;3*5-11(6,7)3-1-2-4-12(8,9)10/h2*5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);3*1-4H2,(H,5,6,7)(H,8,9,10)/t2*7-,8+,10+,11+,14+,27?;;;/m00.../s1
InChIKey
QWARKYOPJRNOOU-RLUFNZFXSA-N

Computed Properties

Structural Parameters

Heavy atom count
90
Aromatic heavy atom count
18
Fraction Csp3
0.71
Rotatable bonds
29
H-bond acceptors
34
H-bond donors
14
Molar refractivity
320.31
TPSA
697.14

LogP / Solubility

WLOGP
-5.9
MLOGP
-5.04
XLogP3
-5.9
Consensus LogP
-5.61
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
Class (SILICOS-IT)
Insoluble

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)
-15.77

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
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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