(2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol

C12H15ClN4O4S — CID 175169543

IUPAC(2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
SMILESCO[C@H]1[C@@H](S)O[C@H](CO)[C@H](O)C1(N=[N+]=[N-])c1cncc(Cl)c1
InChIInChI=1S/C12H15ClN4O4S/c1-20-10-11(22)21-8(5-18)9(19)12(10,16-17-14)6-2-7(13)4-15-3-6/h2-4,8-11,18-19,22H,5H2,1H3/t8-,9+,10+,11-,12?/m1/s1
InChIKeyAKMNUINHWHLZHD-SCWFEDMQSA-N
MW346.80 g/mol
LogP1.26
Rot. Bonds4

About (2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol

(2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol (PubChem CID 175169543) has the molecular formula C12H15ClN4O4S and a molecular weight of 346.80 g/mol. Its IUPAC name is (2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
PubChem CID175169543
Molecular FormulaC12H15ClN4O4S
Molecular Weight346.80 g/mol
Exact Mass346.05
IUPAC Name(2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
SMILESCO[C@H]1[C@@H](S)O[C@H](CO)[C@H](O)C1(N=[N+]=[N-])c1cncc(Cl)c1
InChIInChI=1S/C12H15ClN4O4S/c1-20-10-11(22)21-8(5-18)9(19)12(10,16-17-14)6-2-7(13)4-15-3-6/h2-4,8-11,18-19,22H,5H2,1H3/t8-,9+,10+,11-,12?/m1/s1
InChIKeyAKMNUINHWHLZHD-SCWFEDMQSA-N
XLogP1.26
TPSA120.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 51.26
H-Bond Donors ≤ 53
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
CID 175167786
(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
CID 175239111
(2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
CID 175238974
(2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol
CID 175239090
5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile
CID 175239065
5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile
CID 175372715
(2R,3S,4R)-4-azido-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 130936452
(3R,4S,5R,6R)-3-azido-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 175255242
methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 11694592
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-sulfanyloxane-3,4-diol
CID 132600593
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-sulfanyloxane-3,4-diol
CID 23730207
[(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate
CID 174018657

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol?
The IUPAC name of (2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol (CID 175169543) is (2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol.
What is the SMILES notation for (2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol?
The canonical SMILES for (2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol is CO[C@H]1[C@@H](S)O[C@H](CO)[C@H](O)C1(N=[N+]=[N-])c1cncc(Cl)c1.
What is the InChIKey of (2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol?
The InChIKey is AKMNUINHWHLZHD-SCWFEDMQSA-N. The full InChI is InChI=1S/C12H15ClN4O4S/c1-20-10-11(22)21-8(5-18)9(19)12(10,16-17-14)6-2-7(13)4-15-3-6/h2-4,8-11,18-19,22H,5H2,1H3/t8-,9+,10+,11-,12?/m1/s1.
What are the key properties of (2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol?
(2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol has a molecular weight of 346.80 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,6R)-4-azido-4-(5-chloro-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol is sourced from PubChem (CID 175169543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).