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CAS 7414-56-4 ADENYLYLMETHYLENEDIPHOSPHONATE SODIUM SALT molecular structure lightbox
CAS RN: 7414-56-4

ADENYLYLMETHYLENEDIPHOSPHONATE SODIUM SALT

  • Product code: SSC-183553
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 7414-56-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

7414-56-4 / [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid

Standard CAS: 7414-56-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7414-56-4
Multi CAS
Yes
Molecular Formula
C11H18N5O12P3
Molecular Weight
505.210000
Exact Mass
505.016482
InChI
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKey
UFZTZBNSLXELAL-IOSLPCCCSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
7
Molar refractivity
99.26
TPSA
269.9

LogP / Solubility

WLOGP
-1.52
MLOGP
-1.3
XLogP3
-5.9
Consensus LogP
-2.91
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately 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)
-6.88

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
5.5

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