(2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol

C13H19N5O11P2 — CID 50916470

About (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol

(2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol (PubChem CID 50916470) has the molecular formula C13H19N5O11P2 and a molecular weight of 483.27 g/mol. Its IUPAC name is (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol
• PubChem CID: 50916470
• Molecular Formula: C13H19N5O11P2
• Molecular Weight: 483.27 g/mol
• Exact Mass: 483.06
• IUPAC Name: (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol
• SMILES: Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OCCOC3)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C13H19N5O11P2/c14-11-8-12-16-5-18(11)13-10(20)9(19)7(28-13)3-27-31(23,24)29-30(21,22)26-2-1-25-6-17(12)4-15-8/h4-5,7,9-10,13-14,19-20H,1-3,6H2,(H2,21,22,23,24)/t7-,9-,10-,13-/m1/s1
• InChIKey: JBSUHBFSOOYXOR-QYVSTXNMSA-N
• XLogP: -2.47
• TPSA: 224.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.27
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol (CID 50916470) is (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol is Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OCCOC3)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol?

The InChIKey is JBSUHBFSOOYXOR-QYVSTXNMSA-N. The full InChI is InChI=1S/C13H19N5O11P2/c14-11-8-12-16-5-18(11)13-10(20)9(19)7(28-13)3-27-31(23,24)29-30(21,22)26-2-1-25-6-17(12)4-15-8/h4-5,7,9-10,13-14,19-20H,1-3,6H2,(H2,21,22,23,24)/t7-,9-,10-,13-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol?

(2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol has a molecular weight of 483.27 g/mol, XLogP of -2.47, 0 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol is sourced from PubChem (CID 50916470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).