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

C34H58N3O8P — CID 11319842

IUPAC[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O)OCc1ccccc1
InChIInChI=1S/C34H58N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-42-27-32(43-26-30-19-16-15-17-20-30)28-45-46(40,41)29-44-31(25-38)24-37-22-21-33(35)36-34(37)39/h15-17,19-22,31-32,38H,2-14,18,23-29H2,1H3,(H,40,41)(H2,35,36,39)/t31-,32?/m0/s1
InChIKeyDMOOLIMIQADJDY-CYZZXXEPSA-N
MW667.83 g/mol
LogP6.45
Rot. Bonds29

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

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid (PubChem CID 11319842) has the molecular formula C34H58N3O8P and a molecular weight of 667.83 g/mol. Its IUPAC name is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid
PubChem CID11319842
Molecular FormulaC34H58N3O8P
Molecular Weight667.83 g/mol
Exact Mass667.40
IUPAC Name[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O)OCc1ccccc1
InChIInChI=1S/C34H58N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-42-27-32(43-26-30-19-16-15-17-20-30)28-45-46(40,41)29-44-31(25-38)24-37-22-21-33(35)36-34(37)39/h15-17,19-22,31-32,38H,2-14,18,23-29H2,1H3,(H,40,41)(H2,35,36,39)/t31-,32?/m0/s1
InChIKeyDMOOLIMIQADJDY-CYZZXXEPSA-N
XLogP6.45
TPSA155.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 56.45
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid?
The IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid (CID 11319842) is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid.
What is the SMILES notation for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid?
The canonical SMILES for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O)OCc1ccccc1.
What is the InChIKey of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid?
The InChIKey is DMOOLIMIQADJDY-CYZZXXEPSA-N. The full InChI is InChI=1S/C34H58N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-42-27-32(43-26-30-19-16-15-17-20-30)28-45-46(40,41)29-44-31(25-38)24-37-22-21-33(35)36-34(37)39/h15-17,19-22,31-32,38H,2-14,18,23-29H2,1H3,(H,40,41)(H2,35,36,39)/t31-,32?/m0/s1.
What are the key properties of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid?
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid has a molecular weight of 667.83 g/mol, XLogP of 6.45, 29 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-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid is sourced from PubChem (CID 11319842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).