[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid

C18H27ClN5O8PS — CID 147455375

About [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid

[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid (PubChem CID 147455375) has the molecular formula C18H27ClN5O8PS and a molecular weight of 539.94 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid
• PubChem CID: 147455375
• Molecular Formula: C18H27ClN5O8PS
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.10
• IUPAC Name: [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid
• SMILES: CCS(=O)(=O)C(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O
• InChI: InChI=1S/C18H27ClN5O8PS/c1-2-34(29,30)18(33(26,27)28)31-9-11-7-13(25)16(32-11)24-15-12(8-20-24)14(22-17(19)23-15)21-10-5-3-4-6-10/h8,10-11,13,16,18,25H,2-7,9H2,1H3,(H,21,22,23)(H2,26,27,28)/t11-,13+,16+,18?/m0/s1
• InChIKey: DYWLHZUBFDBSPJ-KSXWBAAVSA-N
• XLogP: 1.40
• TPSA: 185.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid (CID 147455375) is [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid.

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

The canonical SMILES for [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid is CCS(=O)(=O)C(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.

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

The InChIKey is DYWLHZUBFDBSPJ-KSXWBAAVSA-N. The full InChI is InChI=1S/C18H27ClN5O8PS/c1-2-34(29,30)18(33(26,27)28)31-9-11-7-13(25)16(32-11)24-15-12(8-20-24)14(22-17(19)23-15)21-10-5-3-4-6-10/h8,10-11,13,16,18,25H,2-7,9H2,1H3,(H,21,22,23)(H2,26,27,28)/t11-,13+,16+,18?/m0/s1.

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

[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid has a molecular weight of 539.94 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid is sourced from PubChem (CID 147455375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).