4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one

C12H20N3O6PS — CID 58319627

IUPAC4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
SMILESCC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](OC)C1OP(O)(=S)OC
InChIInChI=1S/C12H20N3O6PS/c1-4-7-9(21-22(17,23)19-3)10(18-2)11(20-7)15-6-5-8(13)14-12(15)16/h5-7,9-11H,4H2,1-3H3,(H,17,23)(H2,13,14,16)/t7-,9?,10+,11-,22?/m1/s1
InChIKeyNPMLAOXAVDNSBP-CGSFDUFMSA-N
MW365.35 g/mol
LogP0.40
Rot. Bonds6

About 4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 58319627) has the molecular formula C12H20N3O6PS and a molecular weight of 365.35 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
PubChem CID58319627
Molecular FormulaC12H20N3O6PS
Molecular Weight365.35 g/mol
Exact Mass365.08
IUPAC Name4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
SMILESCC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](OC)C1OP(O)(=S)OC
InChIInChI=1S/C12H20N3O6PS/c1-4-7-9(21-22(17,23)19-3)10(18-2)11(20-7)15-6-5-8(13)14-12(15)16/h5-7,9-11H,4H2,1-3H3,(H,17,23)(H2,13,14,16)/t7-,9?,10+,11-,22?/m1/s1
InChIKeyNPMLAOXAVDNSBP-CGSFDUFMSA-N
XLogP0.40
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 50.40
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-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
CID 88877961
4-amino-1-[(2R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 149046467
4-amino-1-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 71210588
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate
CID 177366159
[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 143830951
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
4-amino-1-[(2R,3R,4R,5R)-4-methoxy-5-(methoxymethyl)-3-(trideuteriomethoxy)oxolan-2-yl]pyrimidin-2-one
CID 161190731
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
CID 70999496
[5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-ethylphosphinic acid
CID 176953361
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 162861933
4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
CID 58974560

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one (CID 58319627) is 4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one is CC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](OC)C1OP(O)(=S)OC.
What is the InChIKey of 4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is NPMLAOXAVDNSBP-CGSFDUFMSA-N. The full InChI is InChI=1S/C12H20N3O6PS/c1-4-7-9(21-22(17,23)19-3)10(18-2)11(20-7)15-6-5-8(13)14-12(15)16/h5-7,9-11H,4H2,1-3H3,(H,17,23)(H2,13,14,16)/t7-,9?,10+,11-,22?/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 365.35 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 58319627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).