[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C31H44N6O14P2 — CID 170719052

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 170719052) has the molecular formula C31H44N6O14P2 and a molecular weight of 786.67 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 170719052
• Molecular Formula: C31H44N6O14P2
• Molecular Weight: 786.67 g/mol
• Exact Mass: 786.24
• IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C#CCOCCOCCOCCOCCNC(=O)c1ccccc1CNc1nc(C)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C31H44N6O14P2/c1-3-9-46-11-13-48-15-16-49-14-12-47-10-8-32-30(40)23-7-5-4-6-22(23)17-33-28-24-18-34-37(29(24)36-21(2)35-28)31-27(39)26(38)25(51-31)19-50-53(44,45)20-52(41,42)43/h1,4-7,18,25-27,31,38-39H,8-17,19-20H2,2H3,(H,32,40)(H,44,45)(H,33,35,36)(H2,41,42,43)/t25-,26-,27-,31-/m1/s1
• InChIKey: IJMMLJRAVZFTDA-ACXCVDCASA-N
• XLogP: 0.13
• TPSA: 275.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.67
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 170719052) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C#CCOCCOCCOCCOCCNC(=O)c1ccccc1CNc1nc(C)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is IJMMLJRAVZFTDA-ACXCVDCASA-N. The full InChI is InChI=1S/C31H44N6O14P2/c1-3-9-46-11-13-48-15-16-49-14-12-47-10-8-32-30(40)23-7-5-4-6-22(23)17-33-28-24-18-34-37(29(24)36-21(2)35-28)31-27(39)26(38)25(51-31)19-50-53(44,45)20-52(41,42)43/h1,4-7,18,25-27,31,38-39H,8-17,19-20H2,2H3,(H,32,40)(H,44,45)(H,33,35,36)(H2,41,42,43)/t25-,26-,27-,31-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 786.67 g/mol, XLogP of 0.13, 23 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 170719052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).