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CAS 1638288-31-9 Gemcitabine monophosphate molecular structure lightbox
CAS RN: 1638288-31-9

Gemcitabine monophosphate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260509 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1638288-31-9
  • Purity/Analytical Methods: >99.0%
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1638288-31-9 / disodium;[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl phosphate

Standard CAS: 1638288-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1638288-31-9
Multi CAS
No
Molecular Formula
C9H10F2N3Na2O7P
Molecular Weight
387.140000
Exact Mass
387.001982
SMILES
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)(F)F.[Na+].[Na+]
InChI
InChI=1S/C9H12F2N3O7P.2Na/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);;/q;2*+1/p-2/t4-,6-,7-;;/m1../s1
InChIKey
JVSFEPHISQCATF-AGPLKARSSA-L

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
2
Molar refractivity
61.33
TPSA
162.79

LogP / Solubility

WLOGP
-8.43
MLOGP
-7.39
XLogP3
-8.43
Consensus LogP
-8.08
Log S (ESOL)
3.15
Class (ESOL)
Highly soluble
Log S (Ali)
3.35
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.34
Class (SILICOS-IT)
Highly 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)
-11.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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