(2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone

C20H27N4O15P — CID 71537146

About (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone

(2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone (PubChem CID 71537146) has the molecular formula C20H27N4O15P and a molecular weight of 594.42 g/mol. Its IUPAC name is (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone.

Molecular Properties

• Compound Name: (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone
• PubChem CID: 71537146
• Molecular Formula: C20H27N4O15P
• Molecular Weight: 594.42 g/mol
• Exact Mass: 594.12
• IUPAC Name: (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone
• SMILES: CO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@H]([C@H](OC)[C@@H]3O)n3cc(c(=O)[nH]c3=O)C3C(=O)NC(=O)N(C3O)[C@@H]1O[C@@H]2CO
• InChI: InChI=1S/C20H27N4O15P/c1-34-12-10(26)8-5-36-40(32,33)39-11-7(4-25)37-18(13(11)35-2)24-16(29)9(15(28)22-20(24)31)6-3-23(17(12)38-8)19(30)21-14(6)27/h3,7-13,16-18,25-26,29H,4-5H2,1-2H3,(H,32,33)(H,21,27,30)(H,22,28,31)/t7-,8-,9?,10-,11-,12-,13-,16?,17-,18-/m1/s1
• InChIKey: VRFKOJNBWRTIOJ-MMXPMSGGSA-N
• XLogP: -3.99
• TPSA: 257.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.42
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone?

The IUPAC name of (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone (CID 71537146) is (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone.

What is the SMILES notation for (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone?

The canonical SMILES for (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone is CO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@H]([C@H](OC)[C@@H]3O)n3cc(c(=O)[nH]c3=O)C3C(=O)NC(=O)N(C3O)[C@@H]1O[C@@H]2CO.

What is the InChIKey of (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone?

The InChIKey is VRFKOJNBWRTIOJ-MMXPMSGGSA-N. The full InChI is InChI=1S/C20H27N4O15P/c1-34-12-10(26)8-5-36-40(32,33)39-11-7(4-25)37-18(13(11)35-2)24-16(29)9(15(28)22-20(24)31)6-3-23(17(12)38-8)19(30)21-14(6)27/h3,7-13,16-18,25-26,29H,4-5H2,1-2H3,(H,32,33)(H,21,27,30)(H,22,28,31)/t7-,8-,9?,10-,11-,12-,13-,16?,17-,18-/m1/s1.

What are the key properties of (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone?

(2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone has a molecular weight of 594.42 g/mol, XLogP of -3.99, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone is sourced from PubChem (CID 71537146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).