[(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C19H23FN11O10P — CID 163736654

About [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 163736654) has the molecular formula C19H23FN11O10P and a molecular weight of 615.43 g/mol. Its IUPAC name is [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 163736654
• Molecular Formula: C19H23FN11O10P
• Molecular Weight: 615.43 g/mol
• Exact Mass: 615.14
• IUPAC Name: [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CO[C@H]1O[C@@H](n2nnc3c(=O)[nH]c(N)nc32)C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)C2O)C1O
• InChI: InChI=1S/C19H23FN11O10P/c1-37-18-10(33)11(17(40-18)31-14-8(28-29-31)15(34)27-19(22)26-14)41-42(35,36)38-2-5-9(32)6(20)16(39-5)30-4-25-7-12(21)23-3-24-13(7)30/h3-6,9-11,16-18,32-33H,2H2,1H3,(H,35,36)(H2,21,23,24)(H3,22,26,27,34)/t5-,6?,9?,10?,11?,16-,17-,18+/m1/s1
• InChIKey: LEEQUFCYGZVWKG-XJTKWCLISA-N
• XLogP: -2.52
• TPSA: 296.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.43
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 163736654) is [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is CO[C@H]1O[C@@H](n2nnc3c(=O)[nH]c(N)nc32)C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)C2O)C1O.

What is the InChIKey of [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is LEEQUFCYGZVWKG-XJTKWCLISA-N. The full InChI is InChI=1S/C19H23FN11O10P/c1-37-18-10(33)11(17(40-18)31-14-8(28-29-31)15(34)27-19(22)26-14)41-42(35,36)38-2-5-9(32)6(20)16(39-5)30-4-25-7-12(21)23-3-24-13(7)30/h3-6,9-11,16-18,32-33H,2H2,1H3,(H,35,36)(H2,21,23,24)(H3,22,26,27,34)/t5-,6?,9?,10?,11?,16-,17-,18+/m1/s1.

What are the key properties of [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 615.43 g/mol, XLogP of -2.52, 8 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 163736654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).