4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one

C11H17N3O5S — CID 54164899

IUPAC4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one
SMILESCSCOC1C(O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C11H17N3O5S/c1-20-5-18-9-8(16)6(4-15)19-10(9)14-3-2-7(12)13-11(14)17/h2-3,6,8-10,15-16H,4-5H2,1H3,(H2,12,13,17)/t6-,8?,9?,10-/m1/s1
InChIKeyOQYLIGNGFZGZAA-UHMNONSZSA-N
MW303.34 g/mol
LogP-1.22
Rot. Bonds5

About 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one (PubChem CID 54164899) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one
PubChem CID54164899
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one
SMILESCSCOC1C(O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C11H17N3O5S/c1-20-5-18-9-8(16)6(4-15)19-10(9)14-3-2-7(12)13-11(14)17/h2-3,6,8-10,15-16H,4-5H2,1H3,(H2,12,13,17)/t6-,8?,9?,10-/m1/s1
InChIKeyOQYLIGNGFZGZAA-UHMNONSZSA-N
XLogP-1.22
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-[3-[ethyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10404320
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
[(3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481031
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
[(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-aminoacetate
CID 66718959
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 135354225
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
CID 10743429
CID 10743429

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one (CID 54164899) is 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one is CSCOC1C(O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is OQYLIGNGFZGZAA-UHMNONSZSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-20-5-18-9-8(16)6(4-15)19-10(9)14-3-2-7(12)13-11(14)17/h2-3,6,8-10,15-16H,4-5H2,1H3,(H2,12,13,17)/t6-,8?,9?,10-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 303.34 g/mol, XLogP of -1.22, 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)-4-hydroxy-5-(hydroxymethyl)-3-(methylsulfanylmethoxy)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 54164899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).