[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid

C17H32N3O7P — CID 144858397

IUPAC[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid
SMILESCCCCCCOCCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O
InChIInChI=1S/C17H32N3O7P/c1-2-3-4-5-9-25-10-6-11-27-28(23,24)14-26-15(13-21)12-20-8-7-16(18)19-17(20)22/h7-8,15,21H,2-6,9-14H2,1H3,(H,23,24)(H2,18,19,22)
InChIKeyYKNPLFBKRMLDAH-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.35
Rot. Bonds16

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

[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid (PubChem CID 144858397) has the molecular formula C17H32N3O7P and a molecular weight of 421.43 g/mol. Its IUPAC name is [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid.

Molecular Properties

Compound Name[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid
PubChem CID144858397
Molecular FormulaC17H32N3O7P
Molecular Weight421.43 g/mol
Exact Mass421.20
IUPAC Name[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid
SMILESCCCCCCOCCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O
InChIInChI=1S/C17H32N3O7P/c1-2-3-4-5-9-25-10-6-11-27-28(23,24)14-26-15(13-21)12-20-8-7-16(18)19-17(20)22/h7-8,15,21H,2-6,9-14H2,1H3,(H,23,24)(H2,18,19,22)
InChIKeyYKNPLFBKRMLDAH-UHFFFAOYSA-N
XLogP1.35
TPSA146.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.35
H-Bond Donors ≤ 53
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

[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-dodecoxyphosphinic acid
CID 5272922
[(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-[11-(7,7,8,8,8-pentafluorooctoxy)undecoxy]phosphinic acid
CID 24970051
[(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-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid
CID 88562073
[(2S)-1-(2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 71555228
sodium;bis(4-amino-1-[(2R)-2-hydroxybutyl]pyrimidin-2-one);bis([(2R)-1-(4-amino-2-oxopyrimidin-1-yl)butan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid);[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;6-amino-1H-pyrimidin-2-one;ethyl(3-hexadecoxypropoxy)phosphinate;(2R)-2-ethyloxirane
CID 158329904
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol
CID 174885428
[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 11973994

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid?
The IUPAC name of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid (CID 144858397) is [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid.
What is the SMILES notation for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid?
The canonical SMILES for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid is CCCCCCOCCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O.
What is the InChIKey of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid?
The InChIKey is YKNPLFBKRMLDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N3O7P/c1-2-3-4-5-9-25-10-6-11-27-28(23,24)14-26-15(13-21)12-20-8-7-16(18)19-17(20)22/h7-8,15,21H,2-6,9-14H2,1H3,(H,23,24)(H2,18,19,22).
What are the key properties of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid?
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid has a molecular weight of 421.43 g/mol, XLogP of 1.35, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid is sourced from PubChem (CID 144858397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).