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

C11H18N3O6PS — CID 88877961

IUPAC4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
SMILESCC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)C1OP(O)(=S)OC
InChIInChI=1S/C11H18N3O6PS/c1-3-6-9(20-21(17,22)18-2)8(15)10(19-6)14-5-4-7(12)13-11(14)16/h4-6,8-10,15H,3H2,1-2H3,(H,17,22)(H2,12,13,16)/t6-,8?,9?,10-,21?/m1/s1
InChIKeyXAAGQFFAKZLZIS-HETAOPMYSA-N
MW351.32 g/mol
LogP-0.26
Rot. Bonds5

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

4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 88877961) has the molecular formula C11H18N3O6PS and a molecular weight of 351.32 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
PubChem CID88877961
Molecular FormulaC11H18N3O6PS
Molecular Weight351.32 g/mol
Exact Mass351.07
IUPAC Name4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
SMILESCC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)C1OP(O)(=S)OC
InChIInChI=1S/C11H18N3O6PS/c1-3-6-9(20-21(17,22)18-2)8(15)10(19-6)14-5-4-7(12)13-11(14)16/h4-6,8-10,15H,3H2,1-2H3,(H,17,22)(H2,12,13,16)/t6-,8?,9?,10-,21?/m1/s1
InChIKeyXAAGQFFAKZLZIS-HETAOPMYSA-N
XLogP-0.26
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
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,3S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 58319627
4-amino-1-[3-hydroxy-5-(methoxymethyl)-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one
CID 58974560
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 101108711
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate
CID 101343631
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-hexadecoxyoxolan-3-yl] methyl hydrogen phosphate
CID 177366159
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985368
4-amino-1-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 71210588
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate
CID 59223189
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate
CID 87389348
4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 174719495
[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 143830951

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one (CID 88877961) is 4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one is CC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)C1OP(O)(=S)OC.
What is the InChIKey of 4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is XAAGQFFAKZLZIS-HETAOPMYSA-N. The full InChI is InChI=1S/C11H18N3O6PS/c1-3-6-9(20-21(17,22)18-2)8(15)10(19-6)14-5-4-7(12)13-11(14)16/h4-6,8-10,15H,3H2,1-2H3,(H,17,22)(H2,12,13,16)/t6-,8?,9?,10-,21?/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 351.32 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-5-ethyl-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 88877961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).