(2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol

C19H28N7O12P2+ — CID 24863776

About (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol

(2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol (PubChem CID 24863776) has the molecular formula C19H28N7O12P2+ and a molecular weight of 608.42 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol
• PubChem CID: 24863776
• Molecular Formula: C19H28N7O12P2+
• Molecular Weight: 608.42 g/mol
• Exact Mass: 608.13
• IUPAC Name: (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol
• SMILES: [N-]=[N+]=NCC[C@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[n+](ccc32)[C@@H]2C[C@H]1[C@@H](O)[C@H]2O
• InChI: InChI=1S/C19H27N7O12P2/c20-18-13-9-2-4-25(18)10-5-8(14(27)15(10)28)11(1-3-23-24-21)37-40(33,34)38-39(31,32)35-6-12-16(29)17(30)19(36-12)26(9)7-22-13/h2,4,7-8,10-12,14-17,19-20,27-30H,1,3,5-6H2,(H2,31,32,33,34)/p+1/t8-,10-,11-,12-,14-,15+,16-,17-,19-/m1/s1
• InChIKey: FFWMNNCBLDNFRZ-MVVPNGSRSA-O
• XLogP: -0.86
• TPSA: 288.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.42
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?

The IUPAC name of (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol (CID 24863776) is (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol.

What is the SMILES notation for (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?

The canonical SMILES for (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol is [N-]=[N+]=NCC[C@H]1OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[n+](ccc32)[C@@H]2C[C@H]1[C@@H](O)[C@H]2O.

What is the InChIKey of (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?

The InChIKey is FFWMNNCBLDNFRZ-MVVPNGSRSA-O. The full InChI is InChI=1S/C19H27N7O12P2/c20-18-13-9-2-4-25(18)10-5-8(14(27)15(10)28)11(1-3-23-24-21)37-40(33,34)38-39(31,32)35-6-12-16(29)17(30)19(36-12)26(9)7-22-13/h2,4,7-8,10-12,14-17,19-20,27-30H,1,3,5-6H2,(H2,31,32,33,34)/p+1/t8-,10-,11-,12-,14-,15+,16-,17-,19-/m1/s1.

What are the key properties of (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?

(2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol has a molecular weight of 608.42 g/mol, XLogP of -0.86, 3 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol is sourced from PubChem (CID 24863776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).