[(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C28H33N21O13P2 — CID 135804497

About [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 135804497) has the molecular formula C28H33N21O13P2 and a molecular weight of 933.65 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 135804497
• Molecular Formula: C28H33N21O13P2
• Molecular Weight: 933.65 g/mol
• Exact Mass: 933.20
• IUPAC Name: [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: [N-]=[N+]=N[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OCCOCn3cnc4c(=O)[nH]c(N)nc43)[C@@H]2N=[N+]=[N-])[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
• InChI: InChI=1S/C28H33N21O13P2/c29-20-15-22(36-5-34-20)48(8-39-15)26-18(13(43-45-32)11(3-50)59-26)62-64(54,55)58-4-12-14(44-46-33)19(27(60-12)49-9-40-16-21(30)35-6-37-23(16)49)61-63(52,53)57-2-1-56-10-47-7-38-17-24(47)41-28(31)42-25(17)51/h5-9,11-14,18-19,26-27,50H,1-4,10H2,(H,52,53)(H,54,55)(H2,29,34,36)(H2,30,35,37)(H3,31,41,42,51)/t11-,12-,13-,14-,18-,19-,26-,27-/m1/s1
• InChIKey: YVTVOXBOXXFXLX-WNLKTBSKSA-N
• XLogP: -0.33
• TPSA: 485.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.65
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 135804497) is [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is [N-]=[N+]=N[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OCCOCn3cnc4c(=O)[nH]c(N)nc43)[C@@H]2N=[N+]=[N-])[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.

What is the InChIKey of [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is YVTVOXBOXXFXLX-WNLKTBSKSA-N. The full InChI is InChI=1S/C28H33N21O13P2/c29-20-15-22(36-5-34-20)48(8-39-15)26-18(13(43-45-32)11(3-50)59-26)62-64(54,55)58-4-12-14(44-46-33)19(27(60-12)49-9-40-16-21(30)35-6-37-23(16)49)61-63(52,53)57-2-1-56-10-47-7-38-17-24(47)41-28(31)42-25(17)51/h5-9,11-14,18-19,26-27,50H,1-4,10H2,(H,52,53)(H,54,55)(H2,29,34,36)(H2,30,35,37)(H3,31,41,42,51)/t11-,12-,13-,14-,18-,19-,26-,27-/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

[(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 933.65 g/mol, XLogP of -0.33, 18 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-4-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methyl [(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 135804497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).