[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid

C16H30N3O8P — CID 88562073

IUPAC[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid
SMILESCCCCO[C@H](COC)COP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O
InChIInChI=1S/C16H30N3O8P/c1-3-4-7-25-14(10-24-2)11-27-28(22,23)12-26-13(9-20)8-19-6-5-15(17)18-16(19)21/h5-6,13-14,20H,3-4,7-12H2,1-2H3,(H,22,23)(H2,17,18,21)/t13-,14+/m0/s1
InChIKeyVHPFMCDJWMTBNI-UONOGXRCSA-N
MW423.40 g/mol
LogP0.19
Rot. Bonds15

About [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid (PubChem CID 88562073) has the molecular formula C16H30N3O8P and a molecular weight of 423.40 g/mol. Its IUPAC name is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid
PubChem CID88562073
Molecular FormulaC16H30N3O8P
Molecular Weight423.40 g/mol
Exact Mass423.18
IUPAC Name[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid
SMILESCCCCO[C@H](COC)COP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O
InChIInChI=1S/C16H30N3O8P/c1-3-4-7-25-14(10-24-2)11-27-28(22,23)12-26-13(9-20)8-19-6-5-15(17)18-16(19)21/h5-6,13-14,20H,3-4,7-12H2,1-2H3,(H,22,23)(H2,17,18,21)/t13-,14+/m0/s1
InChIKeyVHPFMCDJWMTBNI-UONOGXRCSA-N
XLogP0.19
TPSA155.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 50.19
H-Bond Donors ≤ 53
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

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
CID 5272922
[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
[(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
[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-(2-octadecoxyethoxy)phosphinic acid
CID 74332149
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
CID 174487238
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;sulfane
CID 157233007
[(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]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol
CID 174885428
[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-oxo-3-propan-2-yloxypropoxy]-[[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid
CID 24772858

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid?
The IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid (CID 88562073) is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid.
What is the SMILES notation for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid?
The canonical SMILES for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid is CCCCO[C@H](COC)COP(=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-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid?
The InChIKey is VHPFMCDJWMTBNI-UONOGXRCSA-N. The full InChI is InChI=1S/C16H30N3O8P/c1-3-4-7-25-14(10-24-2)11-27-28(22,23)12-26-13(9-20)8-19-6-5-15(17)18-16(19)21/h5-6,13-14,20H,3-4,7-12H2,1-2H3,(H,22,23)(H2,17,18,21)/t13-,14+/m0/s1.
What are the key properties of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid?
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid has a molecular weight of 423.40 g/mol, XLogP of 0.19, 15 rotatable bonds, 3 hydrogen bond donors, and 10 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-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid is sourced from PubChem (CID 88562073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).