Gemcitabine
PubChem CID: 60750
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| Compound Synonyms | gemcitabine, 95058-81-4, 2'-Deoxy-2',2'-difluorocytidine, 2',2'-Difluorodeoxycytidine, Gemcitabina, dFdC, Cytidine, 2'-deoxy-2',2'-difluoro-, Gemcitabine free base, 2',2'-difluoro-2'-deoxycytidine, 103882-84-4, 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one, LY188011, 4-Amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one, 95058-81-4 (free base), 4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one, B76N6SBZ8R, LY 188011, Gamcitabine, CHEBI:175901, DFdCyd, NSC-613327, Gemcitabinum, Folfugem, Gemcel, Zefei, GemLip, 4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one, Gemcitabinum [INN-Latin], Gemcitabina [INN-Spanish], MFCD00869720, C9H11F2N3O4, Gemzar (hydrochloride), SR-05000001491, Gemcitabine (USAN/INN), UNII-B76N6SBZ8R, 2',2'-DiF-dC, Gemcitabine [USAN:INN:BAN], CCRIS 8984, Gemcitabine base, HSDB 7567, 2vpp, gemcitabine (Gemzar), NSC 613327, Gemcitabine (Standard), 4pd5, GEMCITABINE [MI], GEMCITABINE [INN], 2'-Deoxy-.beta.-D-2',2'-difluorocytidine, GEMCITABINE [HSDB], GEMCITABINE [USAN], CHEMBL888, GEMCITABINE [VANDF], SCHEMBL4295, GEMCITABINE [WHO-DD], GTPL4793, DTXSID3040487, 2'deoxy-2',2'-difluorocytidine, BCPP000219, BDBM429521, GLXC-04598, HMS2089P10, HMS3715N07, 2`-Deoxy-2`,2`-difluorocytidine, med.21724, Compound Gemcitabine, DL-215, HY-17026R, s1714, AKOS015920303, Cytidine, 2'-deoxy-2',2'-difluoro-2'-Deoxy-.beta.-D-2',2'-difluorocytidine, BCP9000721, CCG-221183, CS-0643, DB00441, GS-3582, ND04237, 4-Amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl) tetrahydrofuran-2-yl]-1H-pyrimidin-2-one, NCGC00168784-02, NCGC00168784-08, NCGC00168784-12, BP-58640, HY-17026, G0544, NS00000342, SW199649-2, C07650, D02368, EN300-267822, AB01274777-01, AB01274777-02, AB01274777_05, AB01274777_06, Q414143, SR-05000001491-1, SR-05000001491-2, BRD-K15108141-001-04-1, BRD-K15108141-001-06-6, BRD-K15108141-001-08-2, Z1741982024, 2-Deoxy-2',2'-difluorocytidine, 4-Amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one, 2'-Deoxy-2',2'-difluor o-D-cytidine, 2',2'-Difluoro-2'-deoxycytidine, 4-AMINO-1-[(2R,4R,5R)-3,3-DIFLUORO-4-HYDROXY-5-(HYDROXYMETHYL)TETRAHYDRO-2-FURANYL]-2(1H)-PYRIMIDINONE, 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Target Id | NPT2879 |
| Xlogp | -1.5 |
| Is Pains | False |
| Molecular Formula | C9H11F2N3O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SDUQYLNIPVEERB-QPPQHZFASA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Gemcitabine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 263.072 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 263.072 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 263.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9708066666666664 |
| Inchi | InChI=1S/C9H11F2N3O4/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)/t4-,6-,7-/m1/s1 |
| Smiles | C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients