[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate

C27H50N3O7P — CID 177366159

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCO[C@H]1[C@@H](OP(=O)(O)OC)[C@@H](CC)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C27H50N3O7P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-35-25-24(37-38(32,33)34-3)22(5-2)36-26(25)30-20-19-23(28)29-27(30)31/h19-20,22,24-26H,4-18,21H2,1-3H3,(H,32,33)(H2,28,29,31)/t22-,24+,25+,26-/m1/s1
InChIKeyJTIDSUKTWLBZKU-HMNRDNJPSA-N
MW559.69 g/mol
LogP6.13
Rot. Bonds21

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate (PubChem CID 177366159) has the molecular formula C27H50N3O7P and a molecular weight of 559.69 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate
PubChem CID177366159
Molecular FormulaC27H50N3O7P
Molecular Weight559.69 g/mol
Exact Mass559.34
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCO[C@H]1[C@@H](OP(=O)(O)OC)[C@@H](CC)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C27H50N3O7P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-35-25-24(37-38(32,33)34-3)22(5-2)36-26(25)30-20-19-23(28)29-27(30)31/h19-20,22,24-26H,4-18,21H2,1-3H3,(H,32,33)(H2,28,29,31)/t22-,24+,25+,26-/m1/s1
InChIKeyJTIDSUKTWLBZKU-HMNRDNJPSA-N
XLogP6.13
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 58319627
[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
4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
CID 88877961
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 101108711
4-amino-1-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 71210588
[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-(2-methoxyethoxy)-2-propyloxolan-3-yl] methyl hydrogen phosphate
CID 122524984
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 22792056
[(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
sodium [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl octadecyl phosphate
CID 170925952
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 162861933

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate (CID 177366159) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate is CCCCCCCCCCCCCCCCO[C@H]1[C@@H](OP(=O)(O)OC)[C@@H](CC)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate?
The InChIKey is JTIDSUKTWLBZKU-HMNRDNJPSA-N. The full InChI is InChI=1S/C27H50N3O7P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-35-25-24(37-38(32,33)34-3)22(5-2)36-26(25)30-20-19-23(28)29-27(30)31/h19-20,22,24-26H,4-18,21H2,1-3H3,(H,32,33)(H2,28,29,31)/t22-,24+,25+,26-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate?
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 559.69 g/mol, XLogP of 6.13, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 177366159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).