[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol

C51H104N5O8P — CID 174885428

IUPAC[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO.Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1
InChIInChI=1S/C43H90N2O2.C8H14N3O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(38-35-39-45(40-42-46)41-43-47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h46-47H,3-43H2,1-2H3;1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t;6-/m.0/s1
InChIKeyASZABURDHVPDTP-ZCMDIHMWSA-N
MW946.39 g/mol
LogP10.83
Rot. Bonds48

About [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 174885428) has the molecular formula C51H104N5O8P and a molecular weight of 946.39 g/mol. Its IUPAC name is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol
PubChem CID174885428
Molecular FormulaC51H104N5O8P
Molecular Weight946.39 g/mol
Exact Mass945.76
IUPAC Name[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO.Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1
InChIInChI=1S/C43H90N2O2.C8H14N3O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(38-35-39-45(40-42-46)41-43-47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h46-47H,3-43H2,1-2H3;1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t;6-/m.0/s1
InChIKeyASZABURDHVPDTP-ZCMDIHMWSA-N
XLogP10.83
TPSA194.84 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds48
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500946.39
LogP ≤ 510.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(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
[(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-(3-hexoxypropoxy)phosphinic acid
CID 144858397
[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-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid
CID 11319842
4-amino-1-[3-hydroxy-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 57318291
[(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-hydroxy-oxophosphanium
CID 90431923
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-[12-(3-methyloxetan-3-yl)dodecylsulfonyl]propoxy]phosphinic acid
CID 162506370
[[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid
CID 11565998
4-amino-1-[3-hydroxy-2-[(oxo-λ5-phosphanylidyne)methoxy]propyl]pyrimidin-2-one
CID 141054524

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol (CID 174885428) is [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO.Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.
What is the InChIKey of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is ASZABURDHVPDTP-ZCMDIHMWSA-N. The full InChI is InChI=1S/C43H90N2O2.C8H14N3O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(38-35-39-45(40-42-46)41-43-47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h46-47H,3-43H2,1-2H3;1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t;6-/m.0/s1.
What are the key properties of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol?
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 946.39 g/mol, XLogP of 10.83, 48 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 174885428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).