2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione

C9H13N3O4S — CID 169423588

IUPAC2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione
SMILESNc1ncc(C2OC(CO)C(O)C2O)c(=S)[nH]1
InChIInChI=1S/C9H13N3O4S/c10-9-11-1-3(8(17)12-9)7-6(15)5(14)4(2-13)16-7/h1,4-7,13-15H,2H2,(H3,10,11,12,17)
InChIKeySJVVKUMXGIKAAI-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.12
Rot. Bonds2

About 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione

2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione (PubChem CID 169423588) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione
PubChem CID169423588
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione
SMILESNc1ncc(C2OC(CO)C(O)C2O)c(=S)[nH]1
InChIInChI=1S/C9H13N3O4S/c10-9-11-1-3(8(17)12-9)7-6(15)5(14)4(2-13)16-7/h1,4-7,13-15H,2H2,(H3,10,11,12,17)
InChIKeySJVVKUMXGIKAAI-UHFFFAOYSA-N
XLogP-1.12
TPSA124.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione
CID 118004818
(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione
CID 162543525
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione
CID 118005077
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione
CID 118004981
2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione
CID 22865606
(2R,3R,4S,5R)-2-(2-bromo-1,3-thiazol-5-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 100938522
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
CID 23253156
3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione
CID 144823563
6-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropyrido[2,3-d]pyrimidine-2,7-dione
CID 122543350
7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione
CID 122543411

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione (CID 169423588) is 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione is Nc1ncc(C2OC(CO)C(O)C2O)c(=S)[nH]1.
What is the InChIKey of 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione?
The InChIKey is SJVVKUMXGIKAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c10-9-11-1-3(8(17)12-9)7-6(15)5(14)4(2-13)16-7/h1,4-7,13-15H,2H2,(H3,10,11,12,17).
What are the key properties of 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione?
2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione has a molecular weight of 259.29 g/mol, XLogP of -1.12, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 169423588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).