[[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H17FN3O15P3 — CID 146173739

IUPAC[[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(O)F)c(=O)n1
InChIInChI=1S/C11H17FN3O15P3/c1-5(16)13-7-2-3-15(10(18)14-7)9-11(12,19)8(17)6(28-9)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,6,8-9,17,19H,4H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H,13,14,16,18)/t6-,8-,9-,11-/m1/s1
InChIKeyWEDNFXOXXGUKPG-PNHWDRBUSA-N
MW543.18 g/mol
LogP-1.54
Rot. Bonds9

About [[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 146173739) has the molecular formula C11H17FN3O15P3 and a molecular weight of 543.18 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID146173739
Molecular FormulaC11H17FN3O15P3
Molecular Weight543.18 g/mol
Exact Mass542.99
IUPAC Name[[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(O)F)c(=O)n1
InChIInChI=1S/C11H17FN3O15P3/c1-5(16)13-7-2-3-15(10(18)14-7)9-11(12,19)8(17)6(28-9)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,6,8-9,17,19H,4H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H,13,14,16,18)/t6-,8-,9-,11-/m1/s1
InChIKeyWEDNFXOXXGUKPG-PNHWDRBUSA-N
XLogP-1.54
TPSA273.50 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.18
LogP ≤ 5-1.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079
[[(2R,3R,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71317051
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-carbamoyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tetrakis(N,N-diethylethanamine)
CID 66575718
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
[[(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)-2-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 149394947
N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 172624531
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 58364912
[(2R,3S,4R,5R)-5-[4-(henicosanoylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 86735659
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159870977
[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
CID 174003523
[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 145393440

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 146173739) is [[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(O)F)c(=O)n1.
What is the InChIKey of [[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is WEDNFXOXXGUKPG-PNHWDRBUSA-N. The full InChI is InChI=1S/C11H17FN3O15P3/c1-5(16)13-7-2-3-15(10(18)14-7)9-11(12,19)8(17)6(28-9)4-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,6,8-9,17,19H,4H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H,13,14,16,18)/t6-,8-,9-,11-/m1/s1.
What are the key properties of [[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 543.18 g/mol, XLogP of -1.54, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 146173739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).