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CAS 24027-80-3 2′,3′-DIDEOXYADENOSINETRIPHOSPHORICACID=DDATP molecular structure lightbox
CAS RN: 24027-80-3

2′,3′-DIDEOXYADENOSINETRIPHOSPHORICACID=DDATP

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250821 100μL In stock Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS24027-80-3
  • Purity/Analytical Methods: >99.0%
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24027-80-3 / [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Standard CAS: 24027-80-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24027-80-3
Multi CAS
No
Molecular Formula
C10H16N5O11P3
Molecular Weight
475.180000
Exact Mass
475.005917
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
InChIKey
OAKPWEUQDVLTCN-NKWVEPMBSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
5
Molar refractivity
92.7
TPSA
238.67

LogP / Solubility

WLOGP
0.43
MLOGP
0.41
XLogP3
-3.5
Consensus LogP
-0.89
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-5.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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