(2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol

C11H11N9O3S — CID 118674183

IUPAC(2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@H]1[C@H](c2csc3c(N)ncnc23)O[C@@](CO)(N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C11H11N9O3S/c12-10-8-5(15-3-16-10)4(1-24-8)7-6(17-19-13)9(22)11(2-21,23-7)18-20-14/h1,3,6-7,9,21-22H,2H2,(H2,12,15,16)/t6-,7-,9-,11+/m0/s1
InChIKeySWRUHGQEFHFYCS-BGTQOLROSA-N
MW349.34 g/mol
LogP1.38
Rot. Bonds4

About (2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 118674183) has the molecular formula C11H11N9O3S and a molecular weight of 349.34 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol
PubChem CID118674183
Molecular FormulaC11H11N9O3S
Molecular Weight349.34 g/mol
Exact Mass349.07
IUPAC Name(2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@H]1[C@H](c2csc3c(N)ncnc23)O[C@@](CO)(N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C11H11N9O3S/c12-10-8-5(15-3-16-10)4(1-24-8)7-6(17-19-13)9(22)11(2-21,23-7)18-20-14/h1,3,6-7,9,21-22H,2H2,(H2,12,15,16)/t6-,7-,9-,11+/m0/s1
InChIKeySWRUHGQEFHFYCS-BGTQOLROSA-N
XLogP1.38
TPSA199.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(2R,3R,4R)-2-amino-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 145010599
(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118674198
(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 121485697
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-azido-4-(fluoromethyl)-2-(hydroxymethyl)oxolan-3-ol
CID 91062063
(2R,3S,4R,5R)-2-azido-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 23519643
7-[5-(aminomethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-amine;propane-2,2-diol
CID 170601310
(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-azido-2-(hydroxymethyl)oxolane-3,4-diol
CID 118068928
7-ethylthieno[3,2-d]pyrimidin-4-amine
CID 130182764
(2S,5R)-5-(6-aminopurin-9-yl)-2-azido-2-(iodomethyl)oxolane-3,4-diol
CID 57038042
[(2R,3S,4S,5R)-5-[(6-aminopurin-9-yl)methyl]-3,4-diazidooxolan-2-yl]methanol
CID 101335301
(2R,3S,4R)-3-(4-aminothieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 146471358
[(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol
CID 59185504

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol (CID 118674183) is (2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol is [N-]=[N+]=N[C@H]1[C@H](c2csc3c(N)ncnc23)O[C@@](CO)(N=[N+]=[N-])[C@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is SWRUHGQEFHFYCS-BGTQOLROSA-N. The full InChI is InChI=1S/C11H11N9O3S/c12-10-8-5(15-3-16-10)4(1-24-8)7-6(17-19-13)9(22)11(2-21,23-7)18-20-14/h1,3,6-7,9,21-22H,2H2,(H2,12,15,16)/t6-,7-,9-,11+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 349.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2,4-diazido-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 118674183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).