GEM–IB

CAT: 0013-GTR19217667-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19217667-01Size:5 mg

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Description

The GEM-IB conjugate, linking gemcitabine-5'-phosphate to ibandronate, demonstrates single-agent and docetaxel-synergistic activity in osteosarcoma research. It reduces tumor growth, preserves bone integrity, and improves survival in murine models, supporting its study in bone-targeted oncology and preclinical therapeutic experiments.

CAS Number

2866211-93-8

Smiles

FC1 (F) [C@@H] (O[C@H] (COP (OP (C (CCN (CCCCC) C) (P (=O) (O) O) O) (=O) O) (=O) O) [C@H]1O) N2C (=O) N=C (N) C=C2

Molecular Formula

C18H33F2N4O13P3

Molecular Weight

644.39

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Gem cib

CAS Number	2866211-93-8
PubChem CID	163196442
IUPAC Name	[1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxy-3-[methyl(pentyl)amino]propyl]phosphonic acid
Molecular Formula	C18H33F2N4O13P3
Molecular Weight	644.4
XLogP	-6.1
Topological Polar Surface Area	262
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	15
Heavy Atom Count	40
Formal Charge	0
Complexity	1140

SMILES

CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C([C@@H](O1)N2C=CC(=NC2=O)N)(F)F)O

InChI

InChI=1S/C18H33F2N4O13P3/c1-3-4-5-8-23(2)10-7-17(27,38(28,29)30)39(31,32)37-40(33,34)35-11-12-14(25)18(19,20)15(36-12)24-9-6-13(21)22-16(24)26/h6,9,12,14-15,25,27H,3-5,7-8,10-11H2,1-2H3,(H,31,32)(H,33,34)(H2,21,22,26)(H2,28,29,30)/t12-,14-,15-,17?/m1/s1

InChIKey

DBLRORCIGRERLK-UBEPTHPKSA-N

Chemical Structure

2D Structure

CAS: 2866211-93-8

CID: 163196442

Formula: C18H33F2N4O13P3

MW: 644.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	644.4
XLogP3	-6.1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	15
Exact Mass	644.12250444
Monoisotopic Mass	644.12250444
Topological Polar Surface Area	262 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1140
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-146540	GEM-5

GEM–IB

Chemical Information

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