[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C33H46Cl2N6O14P2 — CID 176955413

About [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 176955413) has the molecular formula C33H46Cl2N6O14P2 and a molecular weight of 883.61 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 176955413
• Molecular Formula: C33H46Cl2N6O14P2
• Molecular Weight: 883.61 g/mol
• Exact Mass: 882.19
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C#CCOCCOCCOCCOCCN(Cc1ccc(N2CCOCC2)cc1Cl)c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C33H46Cl2N6O14P2/c1-2-8-49-12-14-52-16-17-53-15-13-51-11-7-40(20-23-3-4-24(18-26(23)34)39-5-9-50-10-6-39)30-25-19-36-41(31(25)38-33(35)37-30)32-29(43)28(42)27(55-32)21-54-57(47,48)22-56(44,45)46/h1,3-4,18-19,27-29,32,42-43H,5-17,20-22H2,(H,47,48)(H2,44,45,46)/t27-,28-,29-,32-/m1/s1
• InChIKey: FYYVVKHNJQSCGL-NGAUBYBASA-N
• XLogP: 1.63
• TPSA: 249.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.61
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 176955413) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C#CCOCCOCCOCCOCCN(Cc1ccc(N2CCOCC2)cc1Cl)c1nc(Cl)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)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is FYYVVKHNJQSCGL-NGAUBYBASA-N. The full InChI is InChI=1S/C33H46Cl2N6O14P2/c1-2-8-49-12-14-52-16-17-53-15-13-51-11-7-40(20-23-3-4-24(18-26(23)34)39-5-9-50-10-6-39)30-25-19-36-41(31(25)38-33(35)37-30)32-29(43)28(42)27(55-32)21-54-57(47,48)22-56(44,45)46/h1,3-4,18-19,27-29,32,42-43H,5-17,20-22H2,(H,47,48)(H2,44,45,46)/t27-,28-,29-,32-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 883.61 g/mol, XLogP of 1.63, 23 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 176955413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).