[(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate

C22H26ClN8O11P — CID 174011312

About [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate

[(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate (PubChem CID 174011312) has the molecular formula C22H26ClN8O11P and a molecular weight of 644.92 g/mol. Its IUPAC name is [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate
• PubChem CID: 174011312
• Molecular Formula: C22H26ClN8O11P
• Molecular Weight: 644.92 g/mol
• Exact Mass: 644.11
• IUPAC Name: [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2OC(CO)[C@@H](O)[C@H]2OP(=O)(O)OCC[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C22H26ClN8O11P/c23-16-8-1-3-30(17(8)26-6-25-16)20-14(35)12(33)9(40-20)2-4-39-43(37,38)42-15-13(34)10(5-32)41-21(15)31-7-27-11-18(31)28-22(24)29-19(11)36/h1,3,6-7,9-10,12-15,20-21,32-35H,2,4-5H2,(H,37,38)(H3,24,28,29,36)/t9-,10?,12-,13-,14-,15-,20-,21-/m1/s1
• InChIKey: JFUKBUQFQXBDHX-SPXROAHLSA-N
• XLogP: -1.44
• TPSA: 275.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.92
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate?

The IUPAC name of [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate (CID 174011312) is [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2OC(CO)[C@@H](O)[C@H]2OP(=O)(O)OCC[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate?

The InChIKey is JFUKBUQFQXBDHX-SPXROAHLSA-N. The full InChI is InChI=1S/C22H26ClN8O11P/c23-16-8-1-3-30(17(8)26-6-25-16)20-14(35)12(33)9(40-20)2-4-39-43(37,38)42-15-13(34)10(5-32)41-21(15)31-7-27-11-18(31)28-22(24)29-19(11)36/h1,3,6-7,9-10,12-15,20-21,32-35H,2,4-5H2,(H,37,38)(H3,24,28,29,36)/t9-,10?,12-,13-,14-,15-,20-,21-/m1/s1.

What are the key properties of [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate?

[(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate has a molecular weight of 644.92 g/mol, XLogP of -1.44, 9 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]ethyl hydrogen phosphate is sourced from PubChem (CID 174011312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).