[[(2R,3R,4S,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C18H21ClFN5O8P2 — CID 130423747

IUPAC[[(2R,3R,4S,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H21ClFN5O8P2/c19-18-23-15(21-6-10-4-2-1-3-5-10)11-7-22-25(16(11)24-18)17-13(20)14(26)12(33-17)8-32-35(30,31)9-34(27,28)29/h1-5,7,12-14,17,26H,6,8-9H2,(H,30,31)(H,21,23,24)(H2,27,28,29)/t12-,13+,14-,17-/m1/s1
InChIKeyUBIQPDYVNQTDMV-UMPJEAMMSA-N
MW551.79 g/mol
LogP2.03
Rot. Bonds9

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

[[(2R,3R,4S,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130423747) has the molecular formula C18H21ClFN5O8P2 and a molecular weight of 551.79 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-[4-(benzylamino)-6-chloropyrazolo[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-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID130423747
Molecular FormulaC18H21ClFN5O8P2
Molecular Weight551.79 g/mol
Exact Mass551.05
IUPAC Name[[(2R,3R,4S,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C18H21ClFN5O8P2/c19-18-23-15(21-6-10-4-2-1-3-5-10)11-7-22-25(16(11)24-18)17-13(20)14(26)12(33-17)8-32-35(30,31)9-34(27,28)29/h1-5,7,12-14,17,26H,6,8-9H2,(H,30,31)(H,21,23,24)(H2,27,28,29)/t12-,13+,14-,17-/m1/s1
InChIKeyUBIQPDYVNQTDMV-UMPJEAMMSA-N
XLogP2.03
TPSA189.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.79
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-[4-(benzylamino)-6-chloropyrazolo[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-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 130423747) is [[(2R,3R,4S,5R)-5-[4-(benzylamino)-6-chloropyrazolo[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-[4-(benzylamino)-6-chloropyrazolo[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-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of [[(2R,3R,4S,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is UBIQPDYVNQTDMV-UMPJEAMMSA-N. The full InChI is InChI=1S/C18H21ClFN5O8P2/c19-18-23-15(21-6-10-4-2-1-3-5-10)11-7-22-25(16(11)24-18)17-13(20)14(26)12(33-17)8-32-35(30,31)9-34(27,28)29/h1-5,7,12-14,17,26H,6,8-9H2,(H,30,31)(H,21,23,24)(H2,27,28,29)/t12-,13+,14-,17-/m1/s1.
What are the key properties of [[(2R,3R,4S,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3R,4S,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 551.79 g/mol, XLogP of 2.03, 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-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130423747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).