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CAS 1415684-80-8 PtdIns-(3,4,5)-P3-biotinamide (sodium salt) molecular structure lightbox
CAS RN: 1415684-80-8

PtdIns-(3,4,5)-P3-biotinamide (sodium salt)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260503 50μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1415684-80-8
  • Purity/Analytical Methods: >99.0%
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1415684-80-8 / tetrasodium;[(1R,2S,4S,5S)-3-[[(2R)-3-[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octanoyloxy]-2-octanoyloxypropoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-bis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate

Standard CAS: 1415684-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415684-80-8
Multi CAS
No
Molecular Formula
C35H61N3Na4O24P4S
Molecular Weight
1155.800000
Exact Mass
1155.190696
SMILES
CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])O.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C35H65N3O24P4S.4Na/c1-2-3-4-6-10-17-27(41)58-22(19-56-26(40)16-9-7-5-8-13-18-36-25(39)15-12-11-14-24-28-23(21-67-24)37-35(44)38-28)20-57-66(54,55)62-31-29(42)32(59-63(45,46)47)34(61-65(51,52)53)33(30(31)43)60-64(48,49)50;;;;/h22-24,28-34,42-43H,2-21H2,1H3,(H,36,39)(H,54,55)(H2,37,38,44)(H2,45,46,47)(H2,48,49,50)(H2,51,52,53);;;;/q;4*+1/p-4/t22-,23+,24+,28+,29+,30+,31?,32-,33+,34?;;;;/m1..../s1
InChIKey
IIJJVXPPNNJTJF-NVWQPLNXSA-J

Computed Properties

Structural Parameters

Heavy atom count
71
Fraction Csp3
0.89
Rotatable bonds
33
H-bond acceptors
22
H-bond donors
8
Molar refractivity
223.42
TPSA
430.65

LogP / Solubility

WLOGP
-12.86
MLOGP
-11.2
XLogP3
-12.86
Consensus LogP
-12.31
Log S (ESOL)
3.27
Class (ESOL)
Highly soluble
Log S (Ali)
0.24
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very 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)
-18.9

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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