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

C53H79Cl3N15O24P3S3 — CID 164947498

About [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid (PubChem CID 164947498) has the molecular formula C53H79Cl3N15O24P3S3 and a molecular weight of 1605.78 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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid
• PubChem CID: 164947498
• Molecular Formula: C53H79Cl3N15O24P3S3
• Molecular Weight: 1605.78 g/mol
• Exact Mass: 1603.29
• 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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]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.CS(=O)(=O)C(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.CS(=O)(=O)CC(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O
• InChI: InChI=1S/2C18H27ClN5O8PS.C17H25ClN5O8PS/c1-34(29,30)9-14(33(26,27)28)31-8-11-6-13(25)17(32-11)24-16-12(7-20-24)15(22-18(19)23-16)21-10-4-2-3-5-10;1-2-34(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;1-33(28,29)17(32(25,26)27)30-8-10-6-12(24)15(31-10)23-14-11(7-19-23)13(21-16(18)22-14)20-9-4-2-3-5-9/h7,10-11,13-14,17,25H,2-6,8-9H2,1H3,(H,21,22,23)(H2,26,27,28);8,10-11,13,16,18,25H,2-7,9H2,1H3,(H,21,22,23)(H2,26,27,28);7,9-10,12,15,17,24H,2-6,8H2,1H3,(H,20,21,22)(H2,25,26,27)/t11-,13+,14?,17+;11-,13+,16+,18?;10-,12+,15+,17?/m000/s1
• InChIKey: ABTUBCQJGWDJNB-DALOJZFYSA-N
• XLogP: 3.45
• TPSA: 557.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.78
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid (CID 164947498) is [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-ethylsulfonylmethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]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.CS(=O)(=O)C(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.CS(=O)(=O)CC(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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid?

The InChIKey is ABTUBCQJGWDJNB-DALOJZFYSA-N. The full InChI is InChI=1S/2C18H27ClN5O8PS.C17H25ClN5O8PS/c1-34(29,30)9-14(33(26,27)28)31-8-11-6-13(25)17(32-11)24-16-12(7-20-24)15(22-18(19)23-16)21-10-4-2-3-5-10;1-2-34(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;1-33(28,29)17(32(25,26)27)30-8-10-6-12(24)15(31-10)23-14-11(7-19-23)13(21-16(18)22-14)20-9-4-2-3-5-9/h7,10-11,13-14,17,25H,2-6,8-9H2,1H3,(H,21,22,23)(H2,26,27,28);8,10-11,13,16,18,25H,2-7,9H2,1H3,(H,21,22,23)(H2,26,27,28);7,9-10,12,15,17,24H,2-6,8H2,1H3,(H,20,21,22)(H2,25,26,27)/t11-,13+,14?,17+;11-,13+,16+,18?;10-,12+,15+,17?/m000/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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid has a molecular weight of 1605.78 g/mol, XLogP of 3.45, 26 rotatable bonds, 12 hydrogen bond donors, and 33 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;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methylsulfonylethyl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-methylsulfonylmethyl]phosphonic acid is sourced from PubChem (CID 164947498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).