(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane

C45H67N9O21 — CID 159597259

About (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane

(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane (PubChem CID 159597259) has the molecular formula C45H67N9O21 and a molecular weight of 1070.07 g/mol. Its IUPAC name is (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane
• PubChem CID: 159597259
• Molecular Formula: C45H67N9O21
• Molecular Weight: 1070.07 g/mol
• Exact Mass: 1069.45
• IUPAC Name: (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane
• SMILES: C.CO[C@H]1OC(CO)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@H]3OC(CO)[C@@H](O[C@@H]4OC(C(=O)OC=O)[C@@H](O[C@H]5OC(CO)[C@@H](C)[C@H](C)C5N=[N+]=[N-])[C@H](C)C4OCc4ccccc4)[C@H](O)C3N=[N+]=[N-])[C@H](C)C2O)[C@H](C)C1N=[N+]=[N-]
• InChI: InChI=1S/C44H63N9O21.CH4/c1-17-18(2)26(48-51-45)41(66-23(17)12-54)71-33-21(5)34(64-15-22-10-8-7-9-11-22)44(74-37(33)39(62)65-16-57)72-35-25(14-56)68-42(28(30(35)59)50-53-47)70-32-20(4)29(58)43(73-36(32)38(60)61)69-31-19(3)27(49-52-46)40(63-6)67-24(31)13-55;/h7-11,16-21,23-37,40-44,54-56,58-59H,12-15H2,1-6H3,(H,60,61);1H4/t17-,18-,19+,20+,21-,23?,24?,25?,26?,27?,28?,29?,30+,31-,32-,33-,34?,35+,36?,37?,40-,41+,42+,43+,44+;/m0./s1
• InChIKey: MKZXYMGMVGCNTP-RHGDZWOKSA-N
• XLogP: 1.72
• TPSA: 429.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.07
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane?

The IUPAC name of (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane (CID 159597259) is (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane.

What is the SMILES notation for (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane?

The canonical SMILES for (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane is C.CO[C@H]1OC(CO)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@H]3OC(CO)[C@@H](O[C@@H]4OC(C(=O)OC=O)[C@@H](O[C@H]5OC(CO)[C@@H](C)[C@H](C)C5N=[N+]=[N-])[C@H](C)C4OCc4ccccc4)[C@H](O)C3N=[N+]=[N-])[C@H](C)C2O)[C@H](C)C1N=[N+]=[N-].

What is the InChIKey of (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane?

The InChIKey is MKZXYMGMVGCNTP-RHGDZWOKSA-N. The full InChI is InChI=1S/C44H63N9O21.CH4/c1-17-18(2)26(48-51-45)41(66-23(17)12-54)71-33-21(5)34(64-15-22-10-8-7-9-11-22)44(74-37(33)39(62)65-16-57)72-35-25(14-56)68-42(28(30(35)59)50-53-47)70-32-20(4)29(58)43(73-36(32)38(60)61)69-31-19(3)27(49-52-46)40(63-6)67-24(31)13-55;/h7-11,16-21,23-37,40-44,54-56,58-59H,12-15H2,1-6H3,(H,60,61);1H4/t17-,18-,19+,20+,21-,23?,24?,25?,26?,27?,28?,29?,30+,31-,32-,33-,34?,35+,36?,37?,40-,41+,42+,43+,44+;/m0./s1.

What are the key properties of (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane?

(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane has a molecular weight of 1070.07 g/mol, XLogP of 1.72, 21 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane is sourced from PubChem (CID 159597259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).