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CAS 100929-71-3 BETA-NADPH TETRA(CYCLOHEXYLAMMONIUM) SALT molecular structure lightbox
CAS RN: 100929-71-3

BETA-NADPH TETRA(CYCLOHEXYLAMMONIUM) SALT

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250711 10mg / 50mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing Inquiry
  • Product code: starshine_CAS100929-71-3
  • Purity/Analytical Methods: >99.0%
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100929-71-3 / [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tetrakis(cyclohexanamine)

NADPH tetracyclohexanamine | Beta-Nadph Tetra(Cyclohexylammonium) Salt | NADPH (tetracyclohexanamine)

Standard CAS: 100929-71-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100929-71-3
Multi CAS
Yes
Molecular Formula
C45H82N11O17P3
Molecular Weight
1142.100000
Exact Mass
1141.510301
SMILES
C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N.C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C21H30N7O17P3.4C6H13N/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;4*7-6-4-2-1-3-5-6/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35);4*6H,1-5,7H2/t10-,11-,13-,14-,15-,16-,20-,21-;;;;/m1..../s1
InChIKey
PTKRUDMLGIIORX-ITGWJZMWSA-N
Synonyms
NADPH tetracyclohexanamine Beta-Nadph Tetra(Cyclohexylammonium) Salt NADPH (tetracyclohexanamine) [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;cyclohexanamine beta-NADPH

Computed Properties

Structural Parameters

Heavy atom count
76
Aromatic heavy atom count
9
Fraction Csp3
0.78
Rotatable bonds
13
H-bond acceptors
23
H-bond donors
13
Molar refractivity
277
TPSA
468.23

LogP / Solubility

WLOGP
2.54
MLOGP
2.35
XLogP3
2.54
Consensus LogP
2.48
Log S (ESOL)
-7.75
Class (ESOL)
Insoluble
Log S (Ali)
-10.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.75
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)
-7.88

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

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