(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

C9H14N2O5S2 — CID 102087148

IUPAC(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
SMILESO=C1NC(=S)N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](O)CO)S[C@H]12
InChIInChI=1S/C9H14N2O5S2/c12-1-2(13)6-5(15)4(14)3-7(18-6)8(16)11-9(17)10-3/h2-7,12-15H,1H2,(H2,10,11,16,17)/t2-,3-,4-,5+,6-,7+/m1/s1
InChIKeyYKFQBUVAIHXQGT-VXGWJHEQSA-N
MW294.35 g/mol
LogP-3.08
Rot. Bonds2

About (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

(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 (PubChem CID 102087148) has the molecular formula C9H14N2O5S2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102087148
Molecular FormulaC9H14N2O5S2
Molecular Weight294.35 g/mol
Exact Mass294.03
IUPAC Name(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
SMILESO=C1NC(=S)N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](O)CO)S[C@H]12
InChIInChI=1S/C9H14N2O5S2/c12-1-2(13)6-5(15)4(14)3-7(18-6)8(16)11-9(17)10-3/h2-7,12-15H,1H2,(H2,10,11,16,17)/t2-,3-,4-,5+,6-,7+/m1/s1
InChIKeyYKFQBUVAIHXQGT-VXGWJHEQSA-N
XLogP-3.08
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.35
LogP ≤ 5-3.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC(=S)N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@H](O)CO)S[C@H]12.
What is the InChIKey of (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?
The InChIKey is YKFQBUVAIHXQGT-VXGWJHEQSA-N. The full InChI is InChI=1S/C9H14N2O5S2/c12-1-2(13)6-5(15)4(14)3-7(18-6)8(16)11-9(17)10-3/h2-7,12-15H,1H2,(H2,10,11,16,17)/t2-,3-,4-,5+,6-,7+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 294.35 g/mol, XLogP of -3.08, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102087148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).