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CAS 1432630-26-6 (S)-(((1-(6-aMino-9H-purin-9-yl)propan-2-yloxy)Methyl)phosphoryl)bis(oxy)bis(Methylene) isopropyl dicarbonate fuMarate molecular structure lightbox
CAS RN: 1432630-26-6

(S)-(((1-(6-aMino-9H-purin-9-yl)propan-2-yloxy)Methyl)phosphoryl)bis(oxy)bis(Methylene) isopropyl dicarbonate fuMarate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250914 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1432630-26-6
  • Purity/Analytical Methods: >99.0%
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1432630-26-6 / [[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid

Standard CAS: 1432630-26-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1432630-26-6
Multi CAS
No
Molecular Formula
C23H34N5O14P
Molecular Weight
635.500000
Exact Mass
635.183988
SMILES
C[C@@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C19H30N5O10P.C4H4O4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-3(6)1-2-4(7)8/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m0./s1
InChIKey
VCMJCVGFSROFHV-KZHAMYRLSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
9
Fraction Csp3
0.52
Rotatable bonds
15
H-bond acceptors
17
H-bond donors
3
Molar refractivity
144.48
TPSA
260.04

LogP / Solubility

WLOGP
2.75
MLOGP
2.47
XLogP3
2.75
Consensus LogP
2.66
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
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)
-4.65

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
4.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P264+P265, P273, P280, P305+P351+P338, P319, P337+P317, and P501

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