CAS RN: 105798-74-1
clitocine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260504 | 5mg / 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS105798-74-1
- Purity/Analytical Methods: >99.0%
105798-74-1 / (2R,3R,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
Clitocine | (2R,3R,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol | 9Z4QXQ98QW
Basic Information
CAS
105798-74-1
Multi CAS
Yes
Molecular Formula
C9H13N5O6
Molecular Weight
287.230000
Exact Mass
287.086583
SMILES
C1=NC(=C(C(=N1)N[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)[N+](=O)[O-])N
InChI
InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/t3-,5-,6-,9-/m1/s1
InChIKey
OHEMBWZZEKCBAS-UUOKFMHZSA-N
Synonyms
Clitocine
(2R,3R,4S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
9Z4QXQ98QW
6-Amino-5-nitro-4-(ribofuranosylamino)pyrimidine
DTXSID30909739
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
64.48
TPSA
176.89
LogP / Solubility
WLOGP
-2.18
MLOGP
-1.91
XLogP3
-0.4
Consensus LogP
-1.5
Log S (ESOL)
-0.2
Class (ESOL)
Very soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
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)
-6.02
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
3.5
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