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CAS 17331-16-7 N2-DMF-rG molecular structure lightbox
CAS RN: 17331-16-7

N2-DMF-rG

  • Product code: SSC-076104
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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: ＞97%
  • 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 17331-16-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

17331-16-7 / N'-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

Standard CAS: 17331-16-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17331-16-7
Multi CAS
No
Molecular Formula
C13H18N6O5
Molecular Weight
338.320000
Exact Mass
338.133868
SMILES
CN(C)C=NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C13H18N6O5/c1-18(2)4-15-13-16-10-7(11(23)17-13)14-5-19(10)12-9(22)8(21)6(3-20)24-12/h4-6,8-9,12,20-22H,3H2,1-2H3,(H,16,17,23)/b15-4+/t6-,8-,9-,12-/m1/s1
InChIKey
WDAVDBAMSKZBEN-PZYHSTABSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
4
Molar refractivity
83
TPSA
149.09

LogP / Solubility

WLOGP
-2.05
MLOGP
-1.79
XLogP3
-1.2
Consensus LogP
-1.68
Log S (ESOL)
-0.66
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.24

Drug-likeness / Medicinal Chemistry

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

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