disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate

C14H29N2Na2O20P3S2 — CID 160716004

About disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate

disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate (PubChem CID 160716004) has the molecular formula C14H29N2Na2O20P3S2 and a molecular weight of 748.42 g/mol. Its IUPAC name is disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate.

Molecular Properties

• Compound Name: disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate
• PubChem CID: 160716004
• Molecular Formula: C14H29N2Na2O20P3S2
• Molecular Weight: 748.42 g/mol
• Exact Mass: 747.98
• IUPAC Name: disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate
• SMILES: O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-].O=P(O)(O)OP(=O)(O)OP(=O)(O)O.O[C@H](CS)[C@H](O)CS.[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O8.C4H10O2S2.2Na.H5O10P3/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;5-3(1-7)4(6)2-8;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3-8H,1-2H2;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q;;2*+1;/p-2/t;3-,4-;;;/m.1.../s1
• InChIKey: RSMDMSGUHGTMSI-PGBLQKPESA-L
• XLogP: -11.86
• TPSA: 372.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.42
LogP ≤ 5	-11.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate?

The IUPAC name of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate (CID 160716004) is disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate.

What is the SMILES notation for disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate?

The canonical SMILES for disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate is O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-].O=P(O)(O)OP(=O)(O)OP(=O)(O)O.O[C@H](CS)[C@H](O)CS.[Na+].[Na+].

What is the InChIKey of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate?

The InChIKey is RSMDMSGUHGTMSI-PGBLQKPESA-L. The full InChI is InChI=1S/C10H16N2O8.C4H10O2S2.2Na.H5O10P3/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;5-3(1-7)4(6)2-8;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);3-8H,1-2H2;;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q;;2*+1;/p-2/t;3-,4-;;;/m.1.../s1.

What are the key properties of disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate?

disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate has a molecular weight of 748.42 g/mol, XLogP of -11.86, 18 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate is sourced from PubChem (CID 160716004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).