1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione

C17H14N6O3S2 — CID 10001839

IUPAC1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CN1C(=S)c2ccccc2C1=S
InChIInChI=1S/C17H14N6O3S2/c18-21-20-11-7-14(22-6-5-13(24)19-17(22)25)26-12(11)8-23-15(27)9-3-1-2-4-10(9)16(23)28/h1-6,11-12,14H,7-8H2,(H,19,24,25)/t11-,12+,14+/m0/s1
InChIKeyQTTBRCYOVNXILB-OUCADQQQSA-N
MW414.47 g/mol
LogP1.87
Rot. Bonds4

About 1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10001839) has the molecular formula C17H14N6O3S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID10001839
Molecular FormulaC17H14N6O3S2
Molecular Weight414.47 g/mol
Exact Mass414.06
IUPAC Name1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILES[N-]=[N+]=N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CN1C(=S)c2ccccc2C1=S
InChIInChI=1S/C17H14N6O3S2/c18-21-20-11-7-14(22-6-5-13(24)19-17(22)25)26-12(11)8-23-15(27)9-3-1-2-4-10(9)16(23)28/h1-6,11-12,14H,7-8H2,(H,19,24,25)/t11-,12+,14+/m0/s1
InChIKeyQTTBRCYOVNXILB-OUCADQQQSA-N
XLogP1.87
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71340951
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10785196
[3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 14756134
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21145594
1-[(2S,3R,5R)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7179677
1-[4,5-bis(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123691114
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947
1-[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 57113962
[(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 14842989
1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67928982

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 10001839) is 1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CN1C(=S)c2ccccc2C1=S.
What is the InChIKey of 1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is QTTBRCYOVNXILB-OUCADQQQSA-N. The full InChI is InChI=1S/C17H14N6O3S2/c18-21-20-11-7-14(22-6-5-13(24)19-17(22)25)26-12(11)8-23-15(27)9-3-1-2-4-10(9)16(23)28/h1-6,11-12,14H,7-8H2,(H,19,24,25)/t11-,12+,14+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 414.47 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10001839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).