A1BBC

1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione

Created:	2024-09-29
Last modified:	2025-02-05

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1 entries where A1BBC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	4
Bond Count	38
Aromatic Bond Count	0

2D diagram of A1BBC

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Chemical Component Summary
Name	1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione
Systematic Name (OpenEye OEToolkits)	[(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-[5-(hydroxymethyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₁₀ H₁₄ F N₂ O₉ P
Molecular Weight	356.198
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)OCC1OC(N2C=C(CO)C(=O)NC2=O)C(F)C1O
SMILES	CACTVS	3.385	OCC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O
SMILES	OpenEye OEToolkits	2.0.7	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)F)CO
Canonical SMILES	CACTVS	3.385	OCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F)CO
InChI	InChI	1.06	InChI=1S/C10H14FN2O9P/c11-6-7(15)5(3-21-23(18,19)20)22-9(6)13-1-4(2-14)8(16)12-10(13)17/h1,5-7,9,14-15H,2-3H2,(H,12,16,17)(H2,18,19,20)/t5-,6+,7-,9-/m1/s1
InChIKey	InChI	1.06	MCTFWHKMGAFQIE-JVZYCSMKSA-N

Related Resource References

Resource Name	Reference
PubChem	172651728

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.