[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate

C24H32N4O12 — CID 134350659

About [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate

[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate (PubChem CID 134350659) has the molecular formula C24H32N4O12 and a molecular weight of 568.54 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate
• PubChem CID: 134350659
• Molecular Formula: C24H32N4O12
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.20
• IUPAC Name: [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate
• SMILES: COC(O)[C@H]1O[C@@H](Oc2ccc(CO)cc2C(=O)NCCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H32N4O12/c1-12(30)36-18-19(37-13(2)31)21(38-14(3)32)24(40-20(18)23(34)35-4)39-17-7-6-15(11-29)10-16(17)22(33)26-8-5-9-27-28-25/h6-7,10,18-21,23-24,29,34H,5,8-9,11H2,1-4H3,(H,26,33)/t18-,19-,20-,21+,23?,24+/m0/s1
• InChIKey: BBWFWGURSMOPAF-QSLJZMHJSA-N
• XLogP: 0.47
• TPSA: 224.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate?

The IUPAC name of [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate (CID 134350659) is [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate?

The canonical SMILES for [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate is COC(O)[C@H]1O[C@@H](Oc2ccc(CO)cc2C(=O)NCCCN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate?

The InChIKey is BBWFWGURSMOPAF-QSLJZMHJSA-N. The full InChI is InChI=1S/C24H32N4O12/c1-12(30)36-18-19(37-13(2)31)21(38-14(3)32)24(40-20(18)23(34)35-4)39-17-7-6-15(11-29)10-16(17)22(33)26-8-5-9-27-28-25/h6-7,10,18-21,23-24,29,34H,5,8-9,11H2,1-4H3,(H,26,33)/t18-,19-,20-,21+,23?,24+/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate?

[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate has a molecular weight of 568.54 g/mol, XLogP of 0.47, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate is sourced from PubChem (CID 134350659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).