[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate

C25H46N3O8P — CID 13491655

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O
InChIInChI=1S/C25H46N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-37(32,33)35-19-20-22(29)23(30)24(36-20)28-17-16-21(26)27-25(28)31/h16-17,20,22-24,29-30H,2-15,18-19H2,1H3,(H,32,33)(H2,26,27,31)
InChIKeyHFJFIQOBLIODNE-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.06
Rot. Bonds20

About [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate (PubChem CID 13491655) has the molecular formula C25H46N3O8P and a molecular weight of 547.63 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
PubChem CID13491655
Molecular FormulaC25H46N3O8P
Molecular Weight547.63 g/mol
Exact Mass547.30
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O
InChIInChI=1S/C25H46N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-37(32,33)35-19-20-22(29)23(30)24(36-20)28-17-16-21(26)27-25(28)31/h16-17,20,22-24,29-30H,2-15,18-19H2,1H3,(H,32,33)(H2,26,27,31)
InChIKeyHFJFIQOBLIODNE-UHFFFAOYSA-N
XLogP4.06
TPSA166.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(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
sodium [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl octadecyl phosphate
CID 170925952
4-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxybutanoic acid
CID 13255596
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 22792056
sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate
CID 90661356
[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 125336026
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(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
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-dibutylbutan-1-amine
CID 86757612
2-[[[(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 24867447

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate (CID 13491655) is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate?
The InChIKey is HFJFIQOBLIODNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-37(32,33)35-19-20-22(29)23(30)24(36-20)28-17-16-21(26)27-25(28)31/h16-17,20,22-24,29-30H,2-15,18-19H2,1H3,(H,32,33)(H2,26,27,31).
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate?
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate has a molecular weight of 547.63 g/mol, XLogP of 4.06, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate is sourced from PubChem (CID 13491655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).