[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid

C22H32N5O9P — CID 148789414

About [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid

[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid (PubChem CID 148789414) has the molecular formula C22H32N5O9P and a molecular weight of 541.50 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid
• PubChem CID: 148789414
• Molecular Formula: C22H32N5O9P
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.19
• IUPAC Name: [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid
• SMILES: COCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(C#C[C@@H](C)O)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C22H32N5O9P/c1-12(28)7-8-16-25-20(24-13-5-3-4-6-13)14-9-23-27(21(14)26-16)22-19(30)18(29)15(36-22)10-35-17(11-34-2)37(31,32)33/h9,12-13,15,17-19,22,28-30H,3-6,10-11H2,1-2H3,(H,24,25,26)(H2,31,32,33)/t12-,15-,17?,18-,19-,22-/m1/s1
• InChIKey: OLWCLZSJGCWQID-VPFGQOFOSA-N
• XLogP: -0.30
• TPSA: 201.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid (CID 148789414) is [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid.

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

The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid is COCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(C#C[C@@H](C)O)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid?

The InChIKey is OLWCLZSJGCWQID-VPFGQOFOSA-N. The full InChI is InChI=1S/C22H32N5O9P/c1-12(28)7-8-16-25-20(24-13-5-3-4-6-13)14-9-23-27(21(14)26-16)22-19(30)18(29)15(36-22)10-35-17(11-34-2)37(31,32)33/h9,12-13,15,17-19,22,28-30H,3-6,10-11H2,1-2H3,(H,24,25,26)(H2,31,32,33)/t12-,15-,17?,18-,19-,22-/m1/s1.

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

[1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid has a molecular weight of 541.50 g/mol, XLogP of -0.30, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-6-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid is sourced from PubChem (CID 148789414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).