[[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H23ClFN5O8P2 — CID 130206273

IUPAC[[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)c1ccccc1
InChIInChI=1S/C19H23ClFN5O8P2/c1-10(11-5-3-2-4-6-11)23-16-12-7-22-26(17(12)25-19(20)24-16)18-14(21)15(27)13(34-18)8-33-36(31,32)9-35(28,29)30/h2-7,10,13-15,18,27H,8-9H2,1H3,(H,31,32)(H,23,24,25)(H2,28,29,30)/t10-,13-,14+,15-,18-/m1/s1
InChIKeyQSVSVGVDQVCPQR-FRRILYKYSA-N
MW565.82 g/mol
LogP2.59
Rot. Bonds9

About [[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130206273) has the molecular formula C19H23ClFN5O8P2 and a molecular weight of 565.82 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID130206273
Molecular FormulaC19H23ClFN5O8P2
Molecular Weight565.82 g/mol
Exact Mass565.07
IUPAC Name[[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)c1ccccc1
InChIInChI=1S/C19H23ClFN5O8P2/c1-10(11-5-3-2-4-6-11)23-16-12-7-22-26(17(12)25-19(20)24-16)18-14(21)15(27)13(34-18)8-33-36(31,32)9-35(28,29)30/h2-7,10,13-15,18,27H,8-9H2,1H3,(H,31,32)(H,23,24,25)(H2,28,29,30)/t10-,13-,14+,15-,18-/m1/s1
InChIKeyQSVSVGVDQVCPQR-FRRILYKYSA-N
XLogP2.59
TPSA189.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.82
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 130206273) is [[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)c1ccccc1.
What is the InChIKey of [[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is QSVSVGVDQVCPQR-FRRILYKYSA-N. The full InChI is InChI=1S/C19H23ClFN5O8P2/c1-10(11-5-3-2-4-6-11)23-16-12-7-22-26(17(12)25-19(20)24-16)18-14(21)15(27)13(34-18)8-33-36(31,32)9-35(28,29)30/h2-7,10,13-15,18,27H,8-9H2,1H3,(H,31,32)(H,23,24,25)(H2,28,29,30)/t10-,13-,14+,15-,18-/m1/s1.
What are the key properties of [[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 565.82 g/mol, XLogP of 2.59, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4S,5R)-5-[6-chloro-4-[[(1R)-1-phenylethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130206273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).