4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one

C12H22N3O6PS — CID 142901249

IUPAC4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one
SMILESCCC(OCn1ccc(N)nc1=O)[C@@H](COC)OP(O)(=S)OC
InChIInChI=1S/C12H22N3O6PS/c1-4-9(10(7-18-2)21-22(17,23)19-3)20-8-15-6-5-11(13)14-12(15)16/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,23)(H2,13,14,16)/t9?,10-,22?/m1/s1
InChIKeyYQUBOZPZSMWDAJ-JGKFURGESA-N
MW367.36 g/mol
LogP0.47
Rot. Bonds10

About 4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one

4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one (PubChem CID 142901249) has the molecular formula C12H22N3O6PS and a molecular weight of 367.36 g/mol. Its IUPAC name is 4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one
PubChem CID142901249
Molecular FormulaC12H22N3O6PS
Molecular Weight367.36 g/mol
Exact Mass367.10
IUPAC Name4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one
SMILESCCC(OCn1ccc(N)nc1=O)[C@@H](COC)OP(O)(=S)OC
InChIInChI=1S/C12H22N3O6PS/c1-4-9(10(7-18-2)21-22(17,23)19-3)20-8-15-6-5-11(13)14-12(15)16/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,23)(H2,13,14,16)/t9?,10-,22?/m1/s1
InChIKeyYQUBOZPZSMWDAJ-JGKFURGESA-N
XLogP0.47
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.47
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

4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one
CID 20652005
[(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate
CID 5481517
[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]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid
CID 88562073
1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid
CID 90410031
3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile
CID 70375406
4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
CID 88877961
2-(4-amino-2-oxopyrimidin-1-yl)ethoxymethyl-(2,3-dihydroxypropoxy)phosphinic acid
CID 90410011
4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one
CID 10640513
[(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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one (CID 142901249) is 4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one is CCC(OCn1ccc(N)nc1=O)[C@@H](COC)OP(O)(=S)OC.
What is the InChIKey of 4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one?
The InChIKey is YQUBOZPZSMWDAJ-JGKFURGESA-N. The full InChI is InChI=1S/C12H22N3O6PS/c1-4-9(10(7-18-2)21-22(17,23)19-3)20-8-15-6-5-11(13)14-12(15)16/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,23)(H2,13,14,16)/t9?,10-,22?/m1/s1.
What are the key properties of 4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one?
4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one has a molecular weight of 367.36 g/mol, XLogP of 0.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[(2R)-2-[hydroxy(methoxy)phosphinothioyl]oxy-1-methoxypentan-3-yl]oxymethyl]pyrimidin-2-one is sourced from PubChem (CID 142901249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).