(2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine)

C27H49N9O14P2 — CID 11343289

About (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine)

(2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine) (PubChem CID 11343289) has the molecular formula C27H49N9O14P2 and a molecular weight of 785.69 g/mol. Its IUPAC name is (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine).

Molecular Properties

• Compound Name: (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine)
• PubChem CID: 11343289
• Molecular Formula: C27H49N9O14P2
• Molecular Weight: 785.69 g/mol
• Exact Mass: 785.29
• IUPAC Name: (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine)
• SMILES: CCN(CC)CC.CCN(CC)CC.[N-]=[N+]=Nc1nc2c(=O)n3cnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H19N7O14P2.2C6H15N/c16-20-19-15-18-6-11-17-3-21(12(6)27)13-9(25)7(23)4(34-13)1-32-37(28,29)36-38(30,31)33-2-5-8(24)10(26)14(35-5)22(11)15;2*1-4-7(5-2)6-3/h3-5,7-10,13-14,23-26H,1-2H2,(H,28,29)(H,30,31);2*4-6H2,1-3H3/t4-,5-,7-,8-,9-,10-,13-,14-;;/m1../s1
• InChIKey: GKFIFCWXQHMTPM-CZORHFILSA-N
• XLogP: 0.73
• TPSA: 309.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.69
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine)?

The IUPAC name of (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine) (CID 11343289) is (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine).

What is the SMILES notation for (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine)?

The canonical SMILES for (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.[N-]=[N+]=Nc1nc2c(=O)n3cnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine)?

The InChIKey is GKFIFCWXQHMTPM-CZORHFILSA-N. The full InChI is InChI=1S/C15H19N7O14P2.2C6H15N/c16-20-19-15-18-6-11-17-3-21(12(6)27)13-9(25)7(23)4(34-13)1-32-37(28,29)36-38(30,31)33-2-5-8(24)10(26)14(35-5)22(11)15;2*1-4-7(5-2)6-3/h3-5,7-10,13-14,23-26H,1-2H2,(H,28,29)(H,30,31);2*4-6H2,1-3H3/t4-,5-,7-,8-,9-,10-,13-,14-;;/m1../s1.

What are the key properties of (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine)?

(2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine) has a molecular weight of 785.69 g/mol, XLogP of 0.73, 7 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine) is sourced from PubChem (CID 11343289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).