1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid

C19H30N5O7P — CID 159855228

About 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid

1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid (PubChem CID 159855228) has the molecular formula C19H30N5O7P and a molecular weight of 471.45 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid.

Molecular Properties

• Compound Name: 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid
• PubChem CID: 159855228
• Molecular Formula: C19H30N5O7P
• Molecular Weight: 471.45 g/mol
• Exact Mass: 471.19
• IUPAC Name: 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid
• SMILES: CCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(C)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C19H30N5O7P/c1-3-14-22-17(21-11-6-4-5-7-11)12-8-20-24(18(12)23-14)19-16(26)15(25)13(31-19)9-30-10(2)32(27,28)29/h8,10-11,13,15-16,19,25-26H,3-7,9H2,1-2H3,(H,21,22,23)(H2,27,28,29)/t10?,13-,15-,16-,19-/m1/s1
• InChIKey: BWKYKTQMJNWIDD-JTXMXDKBSA-N
• XLogP: 0.90
• TPSA: 172.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.45
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?

The IUPAC name of 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid (CID 159855228) is 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid.

What is the SMILES notation for 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?

The canonical SMILES for 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid is CCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(C)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?

The InChIKey is BWKYKTQMJNWIDD-JTXMXDKBSA-N. The full InChI is InChI=1S/C19H30N5O7P/c1-3-14-22-17(21-11-6-4-5-7-11)12-8-20-24(18(12)23-14)19-16(26)15(25)13(31-19)9-30-10(2)32(27,28)29/h8,10-11,13,15-16,19,25-26H,3-7,9H2,1-2H3,(H,21,22,23)(H2,27,28,29)/t10?,13-,15-,16-,19-/m1/s1.

What are the key properties of 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?

1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid has a molecular weight of 471.45 g/mol, XLogP of 0.90, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-ethylpyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid is sourced from PubChem (CID 159855228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).