[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid

C21H25FN9O10P — CID 137149263

About [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid

[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid (PubChem CID 137149263) has the molecular formula C21H25FN9O10P and a molecular weight of 613.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid
• PubChem CID: 137149263
• Molecular Formula: C21H25FN9O10P
• Molecular Weight: 613.46 g/mol
• Exact Mass: 613.14
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2P(=O)(O)OC[C@H]2O[C@@H](n3cc(F)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C21H25FN9O10P/c22-6-1-30(16-9(6)15(23)25-4-26-16)19-13(35)11(33)8(41-19)3-39-42(37,38)14-12(34)7(2-32)40-20(14)31-5-27-10-17(31)28-21(24)29-18(10)36/h1,4-5,7-8,11-14,19-20,32-35H,2-3H2,(H,37,38)(H2,23,25,26)(H3,24,28,29,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: OMEJMBCTAUDZNN-XPWFQUROSA-N
• XLogP: -2.69
• TPSA: 292.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.46
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	8
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,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid (CID 137149263) is [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2P(=O)(O)OC[C@H]2O[C@@H](n3cc(F)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1.

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

The InChIKey is OMEJMBCTAUDZNN-XPWFQUROSA-N. The full InChI is InChI=1S/C21H25FN9O10P/c22-6-1-30(16-9(6)15(23)25-4-26-16)19-13(35)11(33)8(41-19)3-39-42(37,38)14-12(34)7(2-32)40-20(14)31-5-27-10-17(31)28-21(24)29-18(10)36/h1,4-5,7-8,11-14,19-20,32-35H,2-3H2,(H,37,38)(H2,23,25,26)(H3,24,28,29,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1.

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

[(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid has a molecular weight of 613.46 g/mol, XLogP of -2.69, 7 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid is sourced from PubChem (CID 137149263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).