[email protected]
CAS 116371-67-6 2′-Deoxy-2′,2′-difluoro-5′-cytidylic Acid molecular structure lightbox
CAS RN: 116371-67-6

2′-Deoxy-2′,2′-difluoro-5′-cytidylic Acid

Product Availability

Choose a grade to view its available package options.

5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251204 100mg In stock Shanghai Inquiry
Batchno.20250531 10mg In stock Shanghai Inquiry
Batchno.20251026 250mg In stock Shanghai Inquiry
Batchno.20250114 25mg In stock Shanghai Inquiry
Batchno.20251208 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS116371-67-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

116371-67-6 / [(2R,3R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

Gemcitabine monophosphate | 5'-Cytidylic acid, 2'-deoxy-2',2'-difluoro- | [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

Standard CAS: 116371-67-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116371-67-6
Multi CAS
Yes
Molecular Formula
C9H14F2N3O7P
Molecular Weight
345.190000
Exact Mass
345.053743
SMILES
C1=CN(C(=O)NC1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)(O)O)O)(F)F
InChI
InChI=1S/C9H12F2N3O7P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1
InChIKey
KNTREFQOVSMROS-QPPQHZFASA-N
Synonyms
Gemcitabine monophosphate 5'-Cytidylic acid, 2'-deoxy-2',2'-difluoro- [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate 2'-Deoxy-2',2'-difluoro-5'-cytidylic Acid dFdCMP

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
5
Molar refractivity
65.1
TPSA
154.58

LogP / Solubility

WLOGP
-1.36
MLOGP
-1.18
XLogP3
-5.4
Consensus LogP
-2.65
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
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)
-5.79

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us