4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one

C12H22N3O6P — CID 10640513

IUPAC4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one
SMILESCCOP(=O)(OCC)C(CO)OCCn1ccc(N)nc1=O
InChIInChI=1S/C12H22N3O6P/c1-3-20-22(18,21-4-2)11(9-16)19-8-7-15-6-5-10(13)14-12(15)17/h5-6,11,16H,3-4,7-9H2,1-2H3,(H2,13,14,17)
InChIKeyRSDPOSVSHSGLTO-UHFFFAOYSA-N
MW335.30 g/mol
LogP0.43
Rot. Bonds10

About 4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one

4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one (PubChem CID 10640513) has the molecular formula C12H22N3O6P and a molecular weight of 335.30 g/mol. Its IUPAC name is 4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one
PubChem CID10640513
Molecular FormulaC12H22N3O6P
Molecular Weight335.30 g/mol
Exact Mass335.12
IUPAC Name4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one
SMILESCCOP(=O)(OCC)C(CO)OCCn1ccc(N)nc1=O
InChIInChI=1S/C12H22N3O6P/c1-3-20-22(18,21-4-2)11(9-16)19-8-7-15-6-5-10(13)14-12(15)17/h5-6,11,16H,3-4,7-9H2,1-2H3,(H2,13,14,17)
InChIKeyRSDPOSVSHSGLTO-UHFFFAOYSA-N
XLogP0.43
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-oxopyrimidin-1-yl)ethoxymethyl-(2,3-dihydroxypropoxy)phosphinic acid
CID 90410011
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
CID 5272922
[4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate
CID 137398895
[(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-hydroxy-oxophosphanium
CID 90431923
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid
CID 144858397
[(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
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 74332149
4-amino-1-[3-hydroxy-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 57318291
[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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one (CID 10640513) is 4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one is CCOP(=O)(OCC)C(CO)OCCn1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one?
The InChIKey is RSDPOSVSHSGLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3O6P/c1-3-20-22(18,21-4-2)11(9-16)19-8-7-15-6-5-10(13)14-12(15)17/h5-6,11,16H,3-4,7-9H2,1-2H3,(H2,13,14,17).
What are the key properties of 4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one?
4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one has a molecular weight of 335.30 g/mol, XLogP of 0.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one is sourced from PubChem (CID 10640513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).