2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid

C26H49BrN3O6P — CID 10461379

IUPAC2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)COCCn1cc(Br)c(N)nc1=O
InChIInChI=1S/C26H49BrN3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-19-16-20-36-37(32,33)23-35-21-17-30-22-24(27)25(28)29-26(30)31/h22H,2-21,23H2,1H3,(H,32,33)(H2,28,29,31)
InChIKeyJHZCLSXXNVKEMU-UHFFFAOYSA-N
MW610.57 g/mol
LogP6.65
Rot. Bonds25

About 2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid

2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid (PubChem CID 10461379) has the molecular formula C26H49BrN3O6P and a molecular weight of 610.57 g/mol. Its IUPAC name is 2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid.

Molecular Properties

Compound Name2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid
PubChem CID10461379
Molecular FormulaC26H49BrN3O6P
Molecular Weight610.57 g/mol
Exact Mass609.25
IUPAC Name2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)COCCn1cc(Br)c(N)nc1=O
InChIInChI=1S/C26H49BrN3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-19-16-20-36-37(32,33)23-35-21-17-30-22-24(27)25(28)29-26(30)31/h22H,2-21,23H2,1H3,(H,32,33)(H2,28,29,31)
InChIKeyJHZCLSXXNVKEMU-UHFFFAOYSA-N
XLogP6.65
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

hexoxy(hexoxymethyl)phosphinic acid
CID 12573393
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid
CID 144858397
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 165066292
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 74332149
[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 46840933
[2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid
CID 24770666
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
CID 5272922
[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 11973994
[(3R,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2-methoxybutoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid
CID 145255736
3-hexadecoxypropoxy-[(Z)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphinic acid
CID 15986984
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 6479185
2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium
CID 10046997

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The IUPAC name of 2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid (CID 10461379) is 2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid.
What is the SMILES notation for 2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The canonical SMILES for 2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COCCn1cc(Br)c(N)nc1=O.
What is the InChIKey of 2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The InChIKey is JHZCLSXXNVKEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49BrN3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-19-16-20-36-37(32,33)23-35-21-17-30-22-24(27)25(28)29-26(30)31/h22H,2-21,23H2,1H3,(H,32,33)(H2,28,29,31).
What are the key properties of 2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid has a molecular weight of 610.57 g/mol, XLogP of 6.65, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethyl-(3-hexadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 10461379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).