[(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C16H17FN3O9P — CID 158464253

IUPAC[(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1F
InChIInChI=1S/C16H17FN3O9P/c17-9-4-2-1-3-8(9)14(23)18-11-5-6-20(16(24)19-11)15-13(22)12(21)10(29-15)7-28-30(25,26)27/h1-6,10,12-13,15,21-22H,7H2,(H2,25,26,27)(H,18,19,23,24)/t10-,12-,13-,15-/m1/s1
InChIKeyPRYIOKABJKGMEW-BPGGGUHBSA-N
MW445.30 g/mol
LogP-0.64
Rot. Bonds6

About [(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 158464253) has the molecular formula C16H17FN3O9P and a molecular weight of 445.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID158464253
Molecular FormulaC16H17FN3O9P
Molecular Weight445.30 g/mol
Exact Mass445.07
IUPAC Name[(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1F
InChIInChI=1S/C16H17FN3O9P/c17-9-4-2-1-3-8(9)14(23)18-11-5-6-20(16(24)19-11)15-13(22)12(21)10(29-15)7-28-30(25,26)27/h1-6,10,12-13,15,21-22H,7H2,(H2,25,26,27)(H,18,19,23,24)/t10-,12-,13-,15-/m1/s1
InChIKeyPRYIOKABJKGMEW-BPGGGUHBSA-N
XLogP-0.64
TPSA180.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-[(2-phenoxyacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 158464255
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-hydroxybenzamide
CID 53389701
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 158464253) is [(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1F.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is PRYIOKABJKGMEW-BPGGGUHBSA-N. The full InChI is InChI=1S/C16H17FN3O9P/c17-9-4-2-1-3-8(9)14(23)18-11-5-6-20(16(24)19-11)15-13(22)12(21)10(29-15)7-28-30(25,26)27/h1-6,10,12-13,15,21-22H,7H2,(H2,25,26,27)(H,18,19,23,24)/t10-,12-,13-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 445.30 g/mol, XLogP of -0.64, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 158464253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).