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

C11H12FN3O4S — CID 144823627

IUPAC3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESOC[C@H]1O[C@@H](n2cc3cc(F)[nH]c3nc2=S)C(O)C1O
InChIInChI=1S/C11H12FN3O4S/c12-6-1-4-2-15(11(20)14-9(4)13-6)10-8(18)7(17)5(3-16)19-10/h1-2,5,7-8,10,16-18H,3H2,(H,13,14,20)/t5-,7?,8?,10-/m1/s1
InChIKeyNGSSGKOLTNWNKB-AFBKUMPFSA-N
MW301.30 g/mol
LogP-0.16
Rot. Bonds2

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

3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 144823627) has the molecular formula C11H12FN3O4S and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID144823627
Molecular FormulaC11H12FN3O4S
Molecular Weight301.30 g/mol
Exact Mass301.05
IUPAC Name3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESOC[C@H]1O[C@@H](n2cc3cc(F)[nH]c3nc2=S)C(O)C1O
InChIInChI=1S/C11H12FN3O4S/c12-6-1-4-2-15(11(20)14-9(4)13-6)10-8(18)7(17)5(3-16)19-10/h1-2,5,7-8,10,16-18H,3H2,(H,13,14,20)/t5-,7?,8?,10-/m1/s1
InChIKeyNGSSGKOLTNWNKB-AFBKUMPFSA-N
XLogP-0.16
TPSA103.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-7-one
CID 123898807
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-8H-pteridin-7-one
CID 123186090
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-5-one
CID 118004819
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-6-methyl-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-7-one
CID 144823641
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-2-sulfanylidene-7-(trifluoromethyl)-8H-pyrido[2,3-d]pyrimidin-5-one;ethane
CID 144823676
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 134914469
6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 132554836
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 118005099
[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543502
5-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-1,3,5-triazin-2-one
CID 87109578
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(hydroxyamino)pyrimidin-2-one
CID 163541264
3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodo-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 70853210

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 144823627) is 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione is OC[C@H]1O[C@@H](n2cc3cc(F)[nH]c3nc2=S)C(O)C1O.
What is the InChIKey of 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is NGSSGKOLTNWNKB-AFBKUMPFSA-N. The full InChI is InChI=1S/C11H12FN3O4S/c12-6-1-4-2-15(11(20)14-9(4)13-6)10-8(18)7(17)5(3-16)19-10/h1-2,5,7-8,10,16-18H,3H2,(H,13,14,20)/t5-,7?,8?,10-/m1/s1.
What are the key properties of 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 301.30 g/mol, XLogP of -0.16, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 144823627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).