(4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione

C8H12N2O5S — CID 102087139

IUPAC(4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC(=O)[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N1
InChIInChI=1S/C8H12N2O5S/c11-1-2-4(12)5(13)3-6(16-2)7(14)10-8(15)9-3/h2-6,11-13H,1H2,(H2,9,10,14,15)/t2-,3-,4-,5-,6+/m1/s1
InChIKeyBSOGADFEVUWSLY-UKFBFLRUSA-N
MW248.26 g/mol
LogP-2.61
Rot. Bonds1

About (4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione

(4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione (PubChem CID 102087139) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is (4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione
PubChem CID102087139
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name(4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC(=O)[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N1
InChIInChI=1S/C8H12N2O5S/c11-1-2-4(12)5(13)3-6(16-2)7(14)10-8(15)9-3/h2-6,11-13H,1H2,(H2,9,10,14,15)/t2-,3-,4-,5-,6+/m1/s1
InChIKeyBSOGADFEVUWSLY-UKFBFLRUSA-N
XLogP-2.61
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-2.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

(7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one
CID 102295863
(4aS,6R,7S,8R,8aR)-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-sulfanylidene-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one
CID 102087148
(4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one
CID 136827372
5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione
CID 141227238
3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone
CID 101425559
(5S)-5-hydroxyimidazolidine-2,4-dione
CID 40649061
(2S,3S,4S,5S)-5-(hydroxymethyl)thiolane-2,3,4-triol
CID 57056328
5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione
CID 160572771
(4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 172642030
3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 5018466
5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
CID 168992818
2-ethoxy-3,3a,4,7a-tetrahydro-2H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
CID 130141388

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione (CID 102087139) is (4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione is O=C1NC(=O)[C@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N1.
What is the InChIKey of (4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BSOGADFEVUWSLY-UKFBFLRUSA-N. The full InChI is InChI=1S/C8H12N2O5S/c11-1-2-4(12)5(13)3-6(16-2)7(14)10-8(15)9-3/h2-6,11-13H,1H2,(H2,9,10,14,15)/t2-,3-,4-,5-,6+/m1/s1.
What are the key properties of (4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione?
(4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione has a molecular weight of 248.26 g/mol, XLogP of -2.61, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 102087139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).