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CAS 136891-12-8 4-Amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone molecular structure lightbox
CAS RN: 136891-12-8

4-Amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone

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  • Product code: starshine_CAS136891-12-8
  • Purity/Analytical Methods: >99.0%
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136891-12-8 / 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

Standard CAS: 136891-12-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
136891-12-8
Multi CAS
No
Molecular Formula
C8H11N3O3S
Molecular Weight
229.260000
Exact Mass
229.052112
SMILES
C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1
InChIKey
JTEGQNOMFQHVDC-NKWVEPMBSA-N

Physical Properties

Melting Point
160-162 °C 160 - 162 °C
Physical Description
Solid
Appearance
Crystals from boiling ethanol
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
2
Molar refractivity
56.36
TPSA
90.37

LogP / Solubility

WLOGP
-0.59
MLOGP
-0.52
XLogP3
-0.9
Consensus LogP
-0.67
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.9
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)
-4.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H315 (30.1%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (30.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (30.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H361 (69.2%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (30.1%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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