[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane

C14H25FN3O6P — CID 171568312

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane
SMILESCC.CC(C)OP(=O)(O)OCC1CC(F)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C12H19FN3O6P.C2H6/c1-7(2)22-23(18,19)20-6-8-5-9(13)11(21-8)16-4-3-10(14)15-12(16)17;1-2/h3-4,7-9,11H,5-6H2,1-2H3,(H,18,19)(H2,14,15,17);1-2H3
InChIKeyYXAKIOXVYOWWPP-UHFFFAOYSA-N
MW381.34 g/mol
LogP2.02
Rot. Bonds6

About [5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane

[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane (PubChem CID 171568312) has the molecular formula C14H25FN3O6P and a molecular weight of 381.34 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane
PubChem CID171568312
Molecular FormulaC14H25FN3O6P
Molecular Weight381.34 g/mol
Exact Mass381.15
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane
SMILESCC.CC(C)OP(=O)(O)OCC1CC(F)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C12H19FN3O6P.C2H6/c1-7(2)22-23(18,19)20-6-8-5-9(13)11(21-8)16-4-3-10(14)15-12(16)17;1-2/h3-4,7-9,11H,5-6H2,1-2H3,(H,18,19)(H2,14,15,17);1-2H3
InChIKeyYXAKIOXVYOWWPP-UHFFFAOYSA-N
XLogP2.02
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568409
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568336
[2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate
CID 146366512
[(2S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 162597630
[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate
CID 123687371
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]acetate
CID 171568375
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[[(3S,5R)-6-(4-amino-2-oxopyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163837170
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate
CID 101343631
2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900390
propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90055706
[5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-N-(2-oxo-2-propan-2-yloxyethyl)phosphonamidic acid
CID 171568317

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane (CID 171568312) is [5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane is CC.CC(C)OP(=O)(O)OCC1CC(F)C(n2ccc(N)nc2=O)O1.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane?
The InChIKey is YXAKIOXVYOWWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN3O6P.C2H6/c1-7(2)22-23(18,19)20-6-8-5-9(13)11(21-8)16-4-3-10(14)15-12(16)17;1-2/h3-4,7-9,11H,5-6H2,1-2H3,(H,18,19)(H2,14,15,17);1-2H3.
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane?
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane has a molecular weight of 381.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane is sourced from PubChem (CID 171568312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).