[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate

C28H48FN4O10P — CID 123687371

IUPAC[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate
SMILESCCCCCC(C)C(CCCC)CNCCC(=O)OCC(=O)OCOP(=O)(O)OCC1CC(F)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C28H48FN4O10P/c1-4-6-8-9-20(3)21(10-7-5-2)16-31-13-11-25(34)39-18-26(35)40-19-42-44(37,38)41-17-22-15-23(29)27(43-22)33-14-12-24(30)32-28(33)36/h12,14,20-23,27,31H,4-11,13,15-19H2,1-3H3,(H,37,38)(H2,30,32,36)
InChIKeyYBHGDPFQKUEJAB-UHFFFAOYSA-N
MW650.68 g/mol
LogP3.63
Rot. Bonds22

About [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate

[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate (PubChem CID 123687371) has the molecular formula C28H48FN4O10P and a molecular weight of 650.68 g/mol. Its IUPAC name is [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate.

Molecular Properties

Compound Name[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate
PubChem CID123687371
Molecular FormulaC28H48FN4O10P
Molecular Weight650.68 g/mol
Exact Mass650.31
IUPAC Name[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate
SMILESCCCCCC(C)C(CCCC)CNCCC(=O)OCC(=O)OCOP(=O)(O)OCC1CC(F)C(n2ccc(N)nc2=O)O1
InChIInChI=1S/C28H48FN4O10P/c1-4-6-8-9-20(3)21(10-7-5-2)16-31-13-11-25(34)39-18-26(35)40-19-42-44(37,38)41-17-22-15-23(29)27(43-22)33-14-12-24(30)32-28(33)36/h12,14,20-23,27,31H,4-11,13,15-19H2,1-3H3,(H,37,38)(H2,30,32,36)
InChIKeyYBHGDPFQKUEJAB-UHFFFAOYSA-N
XLogP3.63
TPSA190.53 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[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
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane
CID 171568312
[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane
CID 144532379
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568409
[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(tert-butylamino)propanoate
CID 58537057
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]acetate
CID 171568375
[2-[[[5-(4-amino-2-methylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate
CID 146246865
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 13491655
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate
CID 13491662
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexyl hydrogen phosphate
CID 100930491
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568336
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021

Frequently Asked Questions

What is the IUPAC name of [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate?
The IUPAC name of [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) is [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate.
What is the SMILES notation for [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate?
The canonical SMILES for [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate is CCCCCC(C)C(CCCC)CNCCC(=O)OCC(=O)OCOP(=O)(O)OCC1CC(F)C(n2ccc(N)nc2=O)O1.
What is the InChIKey of [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate?
The InChIKey is YBHGDPFQKUEJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48FN4O10P/c1-4-6-8-9-20(3)21(10-7-5-2)16-31-13-11-25(34)39-18-26(35)40-19-42-44(37,38)41-17-22-15-23(29)27(43-22)33-14-12-24(30)32-28(33)36/h12,14,20-23,27,31H,4-11,13,15-19H2,1-3H3,(H,37,38)(H2,30,32,36).
What are the key properties of [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate?
[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate has a molecular weight of 650.68 g/mol, XLogP of 3.63, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[(2-butyl-3-methyloctyl)amino]propanoate is sourced from PubChem (CID 123687371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).