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CAS 1800401-93-7 ATP-polyamine-biotin molecular structure lightbox
CAS RN: 1800401-93-7

ATP-polyamine-biotin

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Batchno.20250701 1mg In stock Shandong Inquiry
  • Product code: starshine_CAS1800401-93-7
  • Purity/Analytical Methods: >99.0%
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1800401-93-7 / N-[3-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl-methylamino]butyl-methylamino]propyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid

Standard CAS: 1800401-93-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1800401-93-7
Multi CAS
No
Molecular Formula
C32H58N11O14P3S
Molecular Weight
945.900000
Exact Mass
945.309828
SMILES
CN(CCCCN(C)CCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)CCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
InChI
InChI=1S/C32H58N11O14P3S/c1-41(15-7-11-34-24(44)10-4-3-9-23-25-21(18-61-23)39-32(47)40-25)13-5-6-14-42(2)16-8-12-38-58(48,49)56-60(52,53)57-59(50,51)54-17-22-27(45)28(46)31(55-22)43-20-37-26-29(33)35-19-36-30(26)43/h19-23,25,27-28,31,45-46H,3-18H2,1-2H3,(H,34,44)(H,50,51)(H,52,53)(H2,33,35,36)(H2,38,48,49)(H2,39,40,47)/t21-,22+,23-,25-,27+,28+,31+/m0/s1
InChIKey
MODMQMYTNMWWCS-MCINONILSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
9
Fraction Csp3
0.78
Rotatable bonds
27
H-bond acceptors
19
H-bond donors
10
Molar refractivity
221.69
TPSA
347.64

LogP / Solubility

WLOGP
0.23
MLOGP
0.3
XLogP3
-8.7
Consensus LogP
-2.72
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.24
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)
-8.32

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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