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

C27H44N6O13P2 — CID 176955412

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

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 176955412) has the molecular formula C27H44N6O13P2 and a molecular weight of 722.63 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-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-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 176955412
• Molecular Formula: C27H44N6O13P2
• Molecular Weight: 722.63 g/mol
• Exact Mass: 722.24
• IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C#CCOCCOCCOCCOCCN1CCN(c2nc(C)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)CC1
• InChI: InChI=1S/C27H44N6O13P2/c1-3-9-41-11-13-43-15-16-44-14-12-42-10-8-31-4-6-32(7-5-31)25-21-17-28-33(26(21)30-20(2)29-25)27-24(35)23(34)22(46-27)18-45-48(39,40)19-47(36,37)38/h1,17,22-24,27,34-35H,4-16,18-19H2,2H3,(H,39,40)(H2,36,37,38)/t22-,23-,24-,27-/m1/s1
• InChIKey: QUYXEQVAHAUWLZ-ANNHOSHMSA-N
• XLogP: -1.09
• TPSA: 240.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.63
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	5
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-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-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-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 176955412) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-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-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-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-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C#CCOCCOCCOCCOCCN1CCN(c2nc(C)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)CC1.

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

The InChIKey is QUYXEQVAHAUWLZ-ANNHOSHMSA-N. The full InChI is InChI=1S/C27H44N6O13P2/c1-3-9-41-11-13-43-15-16-44-14-12-42-10-8-31-4-6-32(7-5-31)25-21-17-28-33(26(21)30-20(2)29-25)27-24(35)23(34)22(46-27)18-45-48(39,40)19-47(36,37)38/h1,17,22-24,27,34-35H,4-16,18-19H2,2H3,(H,39,40)(H2,36,37,38)/t22-,23-,24-,27-/m1/s1.

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

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 722.63 g/mol, XLogP of -1.09, 20 rotatable bonds, 5 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-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 176955412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).