[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid

C20H38N3O6P — CID 5272922

IUPAC[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
SMILESCCCCCCCCCCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O
InChIInChI=1S/C20H38N3O6P/c1-2-3-4-5-6-7-8-9-10-11-14-29-30(26,27)17-28-18(16-24)15-23-13-12-19(21)22-20(23)25/h12-13,18,24H,2-11,14-17H2,1H3,(H,26,27)(H2,21,22,25)/t18-/m0/s1
InChIKeyCYSNVQAIUHNYAJ-SFHVURJKSA-N
MW447.51 g/mol
LogP3.28
Rot. Bonds18

About [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid (PubChem CID 5272922) has the molecular formula C20H38N3O6P and a molecular weight of 447.51 g/mol. Its IUPAC name is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
PubChem CID5272922
Molecular FormulaC20H38N3O6P
Molecular Weight447.51 g/mol
Exact Mass447.25
IUPAC Name[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
SMILESCCCCCCCCCCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O
InChIInChI=1S/C20H38N3O6P/c1-2-3-4-5-6-7-8-9-10-11-14-29-30(26,27)17-28-18(16-24)15-23-13-12-19(21)22-20(23)25/h12-13,18,24H,2-11,14-17H2,1H3,(H,26,27)(H2,21,22,25)/t18-/m0/s1
InChIKeyCYSNVQAIUHNYAJ-SFHVURJKSA-N
XLogP3.28
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.28
H-Bond Donors ≤ 53
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

[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
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid
CID 88562073
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate
CID 122198728
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid
CID 11319842
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
CID 11578443
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid
CID 24970051
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol
CID 174885428
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;sulfane
CID 157233007
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
CID 174487238
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid
CID 162506370

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid?
The IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid (CID 5272922) is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid.
What is the SMILES notation for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid?
The canonical SMILES for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid is CCCCCCCCCCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O.
What is the InChIKey of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid?
The InChIKey is CYSNVQAIUHNYAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H38N3O6P/c1-2-3-4-5-6-7-8-9-10-11-14-29-30(26,27)17-28-18(16-24)15-23-13-12-19(21)22-20(23)25/h12-13,18,24H,2-11,14-17H2,1H3,(H,26,27)(H2,21,22,25)/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid?
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid has a molecular weight of 447.51 g/mol, XLogP of 3.28, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid is sourced from PubChem (CID 5272922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).