3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione

C11H14FN3O4S — CID 123937396

IUPAC3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESOCC1OC(N2C=C3C=C(F)NC3NC2=S)C(O)C1O
InChIInChI=1S/C11H14FN3O4S/c12-6-1-4-2-15(11(20)14-9(4)13-6)10-8(18)7(17)5(3-16)19-10/h1-2,5,7-10,13,16-18H,3H2,(H,14,20)
InChIKeyFNYCYJQCAJZJLO-UHFFFAOYSA-N
MW303.32 g/mol
LogP-1.76
Rot. Bonds2

About 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 123937396) has the molecular formula C11H14FN3O4S and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID123937396
Molecular FormulaC11H14FN3O4S
Molecular Weight303.32 g/mol
Exact Mass303.07
IUPAC Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESOCC1OC(N2C=C3C=C(F)NC3NC2=S)C(O)C1O
InChIInChI=1S/C11H14FN3O4S/c12-6-1-4-2-15(11(20)14-9(4)13-6)10-8(18)7(17)5(3-16)19-10/h1-2,5,7-10,13,16-18H,3H2,(H,14,20)
InChIKeyFNYCYJQCAJZJLO-UHFFFAOYSA-N
XLogP-1.76
TPSA97.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 123697380
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123571026
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 71594712
2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4a,5-dihydro-4H-cyclopenta[c]pyridin-3-one
CID 157269352
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
CID 72988405
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 126968586
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 144823627
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione;hydrate
CID 167994108
(6S)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydrazinyl-1,6-dihydropyrimidin-2-one
CID 97299294
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 123937396) is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione is OCC1OC(N2C=C3C=C(F)NC3NC2=S)C(O)C1O.
What is the InChIKey of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is FNYCYJQCAJZJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O4S/c12-6-1-4-2-15(11(20)14-9(4)13-6)10-8(18)7(17)5(3-16)19-10/h1-2,5,7-10,13,16-18H,3H2,(H,14,20).
What are the key properties of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione?
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 303.32 g/mol, XLogP of -1.76, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 123937396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).