methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate

C22H28N4O11 — CID 129180852

About methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate

methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate (PubChem CID 129180852) has the molecular formula C22H28N4O11 and a molecular weight of 524.48 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate
• PubChem CID: 129180852
• Molecular Formula: C22H28N4O11
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.18
• IUPAC Name: methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2NC(=O)CCCN=[N+]=[N-])[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C22H28N4O11/c1-11(28)34-18-17(31)22(37-20(21(32)33-3)19(18)35-12(2)29)36-15-7-6-13(10-27)9-14(15)25-16(30)5-4-8-24-26-23/h6-7,9,17-20,22,27,31H,4-5,8,10H2,1-3H3,(H,25,30)/t17-,18-,19+,20+,22-/m1/s1
• InChIKey: DHQUQSAPDNZNJT-JXDTVZCFSA-N
• XLogP: 0.71
• TPSA: 215.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate (CID 129180852) is methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2NC(=O)CCCN=[N+]=[N-])[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate?

The InChIKey is DHQUQSAPDNZNJT-JXDTVZCFSA-N. The full InChI is InChI=1S/C22H28N4O11/c1-11(28)34-18-17(31)22(37-20(21(32)33-3)19(18)35-12(2)29)36-15-7-6-13(10-27)9-14(15)25-16(30)5-4-8-24-26-23/h6-7,9,17-20,22,27,31H,4-5,8,10H2,1-3H3,(H,25,30)/t17-,18-,19+,20+,22-/m1/s1.

What are the key properties of methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate?

methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate has a molecular weight of 524.48 g/mol, XLogP of 0.71, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5R,6S)-3,4-diacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]-5-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 129180852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).