4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione

C12H18FN3O3S — CID 143870312

IUPAC4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione
SMILESCOC[C@H]1O[C@@H](n2cc(C)c(N)nc2=S)C(F)C1OC
InChIInChI=1S/C12H18FN3O3S/c1-6-4-16(12(20)15-10(6)14)11-8(13)9(18-3)7(19-11)5-17-2/h4,7-9,11H,5H2,1-3H3,(H2,14,15,20)/t7-,8?,9?,11-/m1/s1
InChIKeyAEJVAQMVPHRNAG-NHSUTOTLSA-N
MW303.36 g/mol
LogP1.40
Rot. Bonds4

About 4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione

4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione (PubChem CID 143870312) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione
PubChem CID143870312
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione
SMILESCOC[C@H]1O[C@@H](n2cc(C)c(N)nc2=S)C(F)C1OC
InChIInChI=1S/C12H18FN3O3S/c1-6-4-16(12(20)15-10(6)14)11-8(13)9(18-3)7(19-11)5-17-2/h4,7-9,11H,5H2,1-3H3,(H2,14,15,20)/t7-,8?,9?,11-/m1/s1
InChIKeyAEJVAQMVPHRNAG-NHSUTOTLSA-N
XLogP1.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2'-Deoxy-5-methyl-2-thiocytidine
CID 3005947
4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2-thione
CID 3005948
2'-Deoxy-5-propyl-2-thiocytidine
CID 3005949
1-[(2R,4R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-amine
CID 58287874
1-[(2R,3R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-amine
CID 58287901
1-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-amine
CID 58287908
1-[(2R,4R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-amine
CID 68320600
4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione
CID 88940575
4-amino-1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2-thione
CID 88940586
4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 153492267
4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
CID 15138334
1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-amine
CID 157213786

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione?
The IUPAC name of 4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione (CID 143870312) is 4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione.
What is the SMILES notation for 4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione?
The canonical SMILES for 4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione is COC[C@H]1O[C@@H](n2cc(C)c(N)nc2=S)C(F)C1OC.
What is the InChIKey of 4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione?
The InChIKey is AEJVAQMVPHRNAG-NHSUTOTLSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-6-4-16(12(20)15-10(6)14)11-8(13)9(18-3)7(19-11)5-17-2/h4,7-9,11H,5H2,1-3H3,(H2,14,15,20)/t7-,8?,9?,11-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione?
4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione has a molecular weight of 303.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2-thione is sourced from PubChem (CID 143870312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).