(2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid

C21H39N5O12S — CID 166677255

About (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid

(2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid (PubChem CID 166677255) has the molecular formula C21H39N5O12S and a molecular weight of 585.63 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid
• PubChem CID: 166677255
• Molecular Formula: C21H39N5O12S
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.23
• IUPAC Name: (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid
• SMILES: C#CCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]1O[C@H](S(=O)(=O)O)C[C@H](N=C(N)N)[C@H]1N)[C@H](O)CO
• InChI: InChI=1S/C21H39N5O12S/c1-2-4-33-6-8-35-10-11-36-9-7-34-5-3-25-21(29)38-18(15(28)13-27)19-17(22)14(26-20(23)24)12-16(37-19)39(30,31)32/h1,14-19,27-28H,3-13,22H2,(H,25,29)(H4,23,24,26)(H,30,31,32)/t14-,15+,16+,17+,18+,19+/m0/s1
• InChIKey: TZTPEYANDXHFEF-DOQFWFFUSA-N
• XLogP: -3.89
• TPSA: 269.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid?

The IUPAC name of (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid (CID 166677255) is (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid is C#CCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]1O[C@H](S(=O)(=O)O)C[C@H](N=C(N)N)[C@H]1N)[C@H](O)CO.

What is the InChIKey of (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid?

The InChIKey is TZTPEYANDXHFEF-DOQFWFFUSA-N. The full InChI is InChI=1S/C21H39N5O12S/c1-2-4-33-6-8-35-10-11-36-9-7-34-5-3-25-21(29)38-18(15(28)13-27)19-17(22)14(26-20(23)24)12-16(37-19)39(30,31)32/h1,14-19,27-28H,3-13,22H2,(H,25,29)(H4,23,24,26)(H,30,31,32)/t14-,15+,16+,17+,18+,19+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid?

(2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid has a molecular weight of 585.63 g/mol, XLogP of -3.89, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-amino-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid is sourced from PubChem (CID 166677255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).