trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate

C17H21N2Na3O16S3 — CID 70695359

About trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate

trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate (PubChem CID 70695359) has the molecular formula C17H21N2Na3O16S3 and a molecular weight of 674.52 g/mol. Its IUPAC name is trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate.

Molecular Properties

• Compound Name: trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
• PubChem CID: 70695359
• Molecular Formula: C17H21N2Na3O16S3
• Molecular Weight: 674.52 g/mol
• Exact Mass: 673.97
• IUPAC Name: trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
• SMILES: CO[C@H]1O[C@H](CNC(=O)CN(C(C)=O)c2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C17H24N2O16S3.3Na/c1-10(20)19(11-6-4-3-5-7-11)9-13(21)18-8-12-14(33-36(22,23)24)15(34-37(25,26)27)16(17(31-2)32-12)35-38(28,29)30;;;/h3-7,12,14-17H,8-9H2,1-2H3,(H,18,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3/t12-,14-,15+,16+,17+;;;/m1.../s1
• InChIKey: SAMIEQLYLCXWCE-NKQCBACJSA-K
• XLogP: -11.92
• TPSA: 267.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.52
LogP ≤ 5	-11.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?

The IUPAC name of trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate (CID 70695359) is trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate.

What is the SMILES notation for trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?

The canonical SMILES for trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate is CO[C@H]1O[C@H](CNC(=O)CN(C(C)=O)c2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?

The InChIKey is SAMIEQLYLCXWCE-NKQCBACJSA-K. The full InChI is InChI=1S/C17H24N2O16S3.3Na/c1-10(20)19(11-6-4-3-5-7-11)9-13(21)18-8-12-14(33-36(22,23)24)15(34-37(25,26)27)16(17(31-2)32-12)35-38(28,29)30;;;/h3-7,12,14-17H,8-9H2,1-2H3,(H,18,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3/t12-,14-,15+,16+,17+;;;/m1.../s1.

What are the key properties of trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?

trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate has a molecular weight of 674.52 g/mol, XLogP of -11.92, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate is sourced from PubChem (CID 70695359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).