1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione

C11H12N2O4S2 — CID 122453709

IUPAC1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
SMILESC#C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc(=S)[nH]c1=S
InChIInChI=1S/C11H12N2O4S2/c1-2-11(16)8(15)6(5-14)17-9(11)13-4-3-7(18)12-10(13)19/h1,3-4,6,8-9,14-16H,5H2,(H,12,18,19)/t6-,8?,9-,11-/m1/s1
InChIKeyCUYGZNZDKQRRAV-PAGVCZNRSA-N
MW300.36 g/mol
LogP-0.11
Rot. Bonds2

About 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione

1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione (PubChem CID 122453709) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione.

Molecular Properties

Compound Name1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
PubChem CID122453709
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
SMILESC#C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc(=S)[nH]c1=S
InChIInChI=1S/C11H12N2O4S2/c1-2-11(16)8(15)6(5-14)17-9(11)13-4-3-7(18)12-10(13)19/h1,3-4,6,8-9,14-16H,5H2,(H,12,18,19)/t6-,8?,9-,11-/m1/s1
InChIKeyCUYGZNZDKQRRAV-PAGVCZNRSA-N
XLogP-0.11
TPSA90.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122453708
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
CID 126968586
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122453706
1-[(2R,4S,5R)-3-fluoro-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122449962
(3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 91000208
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122449996
1-[5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dithione
CID 123927092
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 123930916
1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393121
1-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-sulfanylidenepyrimidin-4-one
CID 122449969
1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 156589113

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione?
The IUPAC name of 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione (CID 122453709) is 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione.
What is the SMILES notation for 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione?
The canonical SMILES for 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione is C#C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc(=S)[nH]c1=S.
What is the InChIKey of 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione?
The InChIKey is CUYGZNZDKQRRAV-PAGVCZNRSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c1-2-11(16)8(15)6(5-14)17-9(11)13-4-3-7(18)12-10(13)19/h1,3-4,6,8-9,14-16H,5H2,(H,12,18,19)/t6-,8?,9-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione?
1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione has a molecular weight of 300.36 g/mol, XLogP of -0.11, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione is sourced from PubChem (CID 122453709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).