[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate

C10H16FN2O13P3 — CID 130458206

IUPAC[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
SMILESCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cc(F)c(=O)[nH]c2=O)O1
InChIInChI=1S/C10H16FN2O13P3/c1-22-27(16,17)25-29(20,21)26-28(18,19)23-5-6-2-3-8(24-6)13-4-7(11)9(14)12-10(13)15/h4,6,8H,2-3,5H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,12,14,15)/t6-,8+/m0/s1
InChIKeyNRBLJTVMTMWVHD-POYBYMJQSA-N
MW484.16 g/mol
LogP0.35
Rot. Bonds9

About [[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate

[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate (PubChem CID 130458206) has the molecular formula C10H16FN2O13P3 and a molecular weight of 484.16 g/mol. Its IUPAC name is [[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
PubChem CID130458206
Molecular FormulaC10H16FN2O13P3
Molecular Weight484.16 g/mol
Exact Mass483.98
IUPAC Name[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
SMILESCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cc(F)c(=O)[nH]c2=O)O1
InChIInChI=1S/C10H16FN2O13P3/c1-22-27(16,17)25-29(20,21)26-28(18,19)23-5-6-2-3-8(24-6)13-4-7(11)9(14)12-10(13)15/h4,6,8H,2-3,5H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,12,14,15)/t6-,8+/m0/s1
InChIKeyNRBLJTVMTMWVHD-POYBYMJQSA-N
XLogP0.35
TPSA212.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.16
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 142624421
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate
CID 142624414
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-fluorophenyl)methyl hydrogen phosphate;molecular hydrogen
CID 142624427
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 174318070
[[(2R,5S)-5-[5-(3-aminoprop-2-enyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 173042269
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
1-(5-ethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 142167597
4-aminobutyl [hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] octadecyl phosphate
CID 176514033
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 153342279
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propyl hydrogen phosphite
CID 139341090

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate (CID 130458206) is [[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate is COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cc(F)c(=O)[nH]c2=O)O1.
What is the InChIKey of [[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?
The InChIKey is NRBLJTVMTMWVHD-POYBYMJQSA-N. The full InChI is InChI=1S/C10H16FN2O13P3/c1-22-27(16,17)25-29(20,21)26-28(18,19)23-5-6-2-3-8(24-6)13-4-7(11)9(14)12-10(13)15/h4,6,8H,2-3,5H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,12,14,15)/t6-,8+/m0/s1.
What are the key properties of [[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate?
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate has a molecular weight of 484.16 g/mol, XLogP of 0.35, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 130458206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).