sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide

C34H44N7NaO11P+ — CID 176515031

About sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide

sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide (PubChem CID 176515031) has the molecular formula C34H44N7NaO11P+ and a molecular weight of 780.73 g/mol. Its IUPAC name is sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide.

Molecular Properties

• Compound Name: sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide
• PubChem CID: 176515031
• Molecular Formula: C34H44N7NaO11P+
• Molecular Weight: 780.73 g/mol
• Exact Mass: 780.27
• IUPAC Name: sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide
• SMILES: CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC.C[C@H](/C=C/C=C/C(=O)NO)C(=O)c1ccc(N(C)C)cc1.[Na+]
• InChI: InChI=1S/C18H24N5O8P.C16H20N2O3.Na/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;1-12(6-4-5-7-15(19)17-21)16(20)13-8-10-14(11-9-13)18(2)3;/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);4-12,21H,1-3H3,(H,17,19);/q;;+1/b;6-4+,7-5+;/t10-,14-,15-,18-;12-;/m11./s1
• InChIKey: BVNOGNPAVZRKJK-JCDQMKFRSA-N
• XLogP: 0.88
• TPSA: 233.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.73
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?

The IUPAC name of sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide (CID 176515031) is sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide.

What is the SMILES notation for sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?

The canonical SMILES for sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide is CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC.C[C@H](/C=C/C=C/C(=O)NO)C(=O)c1ccc(N(C)C)cc1.[Na+].

What is the InChIKey of sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?

The InChIKey is BVNOGNPAVZRKJK-JCDQMKFRSA-N. The full InChI is InChI=1S/C18H24N5O8P.C16H20N2O3.Na/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;1-12(6-4-5-7-15(19)17-21)16(20)13-8-10-14(11-9-13)18(2)3;/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);4-12,21H,1-3H3,(H,17,19);/q;;+1/b;6-4+,7-5+;/t10-,14-,15-,18-;12-;/m11./s1.

What are the key properties of sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?

sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide has a molecular weight of 780.73 g/mol, XLogP of 0.88, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide is sourced from PubChem (CID 176515031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).