1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

C11H17N3O5S — CID 141284419

IUPAC1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCN[C@@]1(n2ccc(=O)[nH]c2=S)O[C@H](CO)[C@@H](O)[C@H]1OC
InChIInChI=1S/C11H17N3O5S/c1-12-11(14-4-3-7(16)13-10(14)20)9(18-2)8(17)6(5-15)19-11/h3-4,6,8-9,12,15,17H,5H2,1-2H3,(H,13,16,20)/t6-,8-,9-,11+/m1/s1
InChIKeyQRICZQFRXBKUGL-AAQQEJRNSA-N
MW303.34 g/mol
LogP-1.50
Rot. Bonds4

About 1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 141284419) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID141284419
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCN[C@@]1(n2ccc(=O)[nH]c2=S)O[C@H](CO)[C@@H](O)[C@H]1OC
InChIInChI=1S/C11H17N3O5S/c1-12-11(14-4-3-7(16)13-10(14)20)9(18-2)8(17)6(5-15)19-11/h3-4,6,8-9,12,15,17H,5H2,1-2H3,(H,13,16,20)/t6-,8-,9-,11+/m1/s1
InChIKeyQRICZQFRXBKUGL-AAQQEJRNSA-N
XLogP-1.50
TPSA108.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156637980
1-[(2S,3R,4R,5R)-2-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175755304
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66840745
methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate
CID 67381935
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 87666373
1-[(2S,3R,4S,5R)-2-dihydroxyphosphinothioyloxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175904459
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 90013430
1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 172550658
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
CID 163212134
CID 163212134
[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 170659357

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 141284419) is 1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is CN[C@@]1(n2ccc(=O)[nH]c2=S)O[C@H](CO)[C@@H](O)[C@H]1OC.
What is the InChIKey of 1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QRICZQFRXBKUGL-AAQQEJRNSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-12-11(14-4-3-7(16)13-10(14)20)9(18-2)8(17)6(5-15)19-11/h3-4,6,8-9,12,15,17H,5H2,1-2H3,(H,13,16,20)/t6-,8-,9-,11+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 303.34 g/mol, XLogP of -1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 141284419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).