adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt

C21H26N6NaO15P2 — CID 131865237

About adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt

adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt (PubChem CID 131865237) has the molecular formula C21H26N6NaO15P2 and a molecular weight of 687.40 g/mol.

Molecular Properties

• Compound Name: adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt
• PubChem CID: 131865237
• Molecular Formula: C21H26N6NaO15P2
• Molecular Weight: 687.40 g/mol
• Exact Mass: 687.08
• IUPAC Name: —
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(=O)[O-])c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na]
• InChI: InChI=1S/C21H26N6O15P2.Na/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33;/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37);/t10-,11-,13-,14-,15-,16-,19-,20-;/m1./s1
• InChIKey: SSMFFDBXAUKIMZ-RHANTIMGSA-N
• XLogP: -4.13
• TPSA: 315.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.40
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt?

The IUPAC name of adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt (CID 131865237) is not available.

What is the SMILES notation for adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt?

The canonical SMILES for adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(=O)[O-])c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na].

What is the InChIKey of adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt?

The InChIKey is SSMFFDBXAUKIMZ-RHANTIMGSA-N. The full InChI is InChI=1S/C21H26N6O15P2.Na/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33;/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37);/t10-,11-,13-,14-,15-,16-,19-,20-;/m1./s1.

What are the key properties of adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt?

adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt has a molecular weight of 687.40 g/mol, XLogP of -4.13, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for adenosine 5'-(trihydrogen diphosphate), p'->5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium inner salt, monosodium salt is sourced from PubChem (CID 131865237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).