(7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one

C8H13N3O4S — CID 102295863

IUPAC(7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one
SMILESNC1=NC2C(SC(CO)[C@@H](O)[C@@H]2O)C(=O)N1
InChIInChI=1S/C8H13N3O4S/c9-8-10-3-5(14)4(13)2(1-12)16-6(3)7(15)11-8/h2-6,12-14H,1H2,(H3,9,10,11,15)/t2?,3?,4-,5-,6?/m1/s1
InChIKeyJOAGTYFSCMKHRN-BKAHITNQSA-N
MW247.28 g/mol
LogP-3.00
Rot. Bonds1

About (7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one

(7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one (PubChem CID 102295863) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is (7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one
PubChem CID102295863
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name(7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one
SMILESNC1=NC2C(SC(CO)[C@@H](O)[C@@H]2O)C(=O)N1
InChIInChI=1S/C8H13N3O4S/c9-8-10-3-5(14)4(13)2(1-12)16-6(3)7(15)11-8/h2-6,12-14H,1H2,(H3,9,10,11,15)/t2?,3?,4-,5-,6?/m1/s1
InChIKeyJOAGTYFSCMKHRN-BKAHITNQSA-N
XLogP-3.00
TPSA128.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-3.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one?
The IUPAC name of (7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one (CID 102295863) is (7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one.
What is the SMILES notation for (7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one?
The canonical SMILES for (7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one is NC1=NC2C(SC(CO)[C@@H](O)[C@@H]2O)C(=O)N1.
What is the InChIKey of (7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one?
The InChIKey is JOAGTYFSCMKHRN-BKAHITNQSA-N. The full InChI is InChI=1S/C8H13N3O4S/c9-8-10-3-5(14)4(13)2(1-12)16-6(3)7(15)11-8/h2-6,12-14H,1H2,(H3,9,10,11,15)/t2?,3?,4-,5-,6?/m1/s1.
What are the key properties of (7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one?
(7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one has a molecular weight of 247.28 g/mol, XLogP of -3.00, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 102295863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).