1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one

C10H15N3O5S — CID 171762984

IUPAC1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
SMILESCC1(O)[C@H](O)[C@H](n2ccc(NO)nc2=O)S[C@@H]1CO
InChIInChI=1S/C10H15N3O5S/c1-10(17)5(4-14)19-8(7(10)15)13-3-2-6(12-18)11-9(13)16/h2-3,5,7-8,14-15,17-18H,4H2,1H3,(H,11,12,16)/t5-,7-,8-,10?/m1/s1
InChIKeyAQLGOEIAAMEFND-NCYAXNGYSA-N
MW289.31 g/mol
LogP-1.24
Rot. Bonds3

About 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one

1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one (PubChem CID 171762984) has the molecular formula C10H15N3O5S and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
PubChem CID171762984
Molecular FormulaC10H15N3O5S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
SMILESCC1(O)[C@H](O)[C@H](n2ccc(NO)nc2=O)S[C@@H]1CO
InChIInChI=1S/C10H15N3O5S/c1-10(17)5(4-14)19-8(7(10)15)13-3-2-6(12-18)11-9(13)16/h2-3,5,7-8,14-15,17-18H,4H2,1H3,(H,11,12,16)/t5-,7-,8-,10?/m1/s1
InChIKeyAQLGOEIAAMEFND-NCYAXNGYSA-N
XLogP-1.24
TPSA127.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 165408869
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-(fluoroamino)pyrimidin-2-one
CID 89421474
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 174299087
1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 141473247
1-[(2S,3R,4S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 174094847
4-amino-1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one;hydroxylamine;methane;hydrochloride
CID 159956705
chloromethane;ethane;4-(hydroxyamino)-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 169252416
1-[(2S,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 56624884
[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate
CID 172874291
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 155736137
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 118966291

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
The IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one (CID 171762984) is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one is CC1(O)[C@H](O)[C@H](n2ccc(NO)nc2=O)S[C@@H]1CO.
What is the InChIKey of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
The InChIKey is AQLGOEIAAMEFND-NCYAXNGYSA-N. The full InChI is InChI=1S/C10H15N3O5S/c1-10(17)5(4-14)19-8(7(10)15)13-3-2-6(12-18)11-9(13)16/h2-3,5,7-8,14-15,17-18H,4H2,1H3,(H,11,12,16)/t5-,7-,8-,10?/m1/s1.
What are the key properties of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one has a molecular weight of 289.31 g/mol, XLogP of -1.24, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-methylthiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one is sourced from PubChem (CID 171762984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).