[email protected]
CAS 1262897-74-4 GEMCITABINE-13C,15N2 HYDROCHLORIDE molecular structure lightbox
CAS RN: 1262897-74-4

GEMCITABINE-13C,15N2 HYDROCHLORIDE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250502 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1262897-74-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1262897-74-4 / 4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one;hydrochloride

Standard CAS: 1262897-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1262897-74-4
Multi CAS
No
Molecular Formula
C9H12ClF2N3O4
Molecular Weight
302.640000
Exact Mass
302.045865
SMILES
C1=C[15N]([13C](=O)[15N]=C1N)[C@@H]2C([C@@H]([C@H](O2)CO)O)(F)F.Cl
InChI
InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7+;/m1./s1/i8+1,13+1,14+1;
InChIKey
OKKDEIYWILRZIA-YUECSCTESA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
3
Molar refractivity
62.11
TPSA
110.6

LogP / Solubility

WLOGP
-0.87
MLOGP
-0.75
XLogP3
-0.87
Consensus LogP
-0.83
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
Class (SILICOS-IT)
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)
-5.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us