[(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C18H20ClFN5O7P — CID 146714728

IUPAC[(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20ClFN5O7P/c19-18-23-15(21-5-9-2-1-3-10(20)4-9)11-6-22-25(16(11)24-18)17-14(27)13(26)12(32-17)7-31-8-33(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1
InChIKeyRDEQYHKTNOZCGQ-VMUDFCTBSA-N
MW503.81 g/mol
LogP1.00
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146714728) has the molecular formula C18H20ClFN5O7P and a molecular weight of 503.81 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146714728
Molecular FormulaC18H20ClFN5O7P
Molecular Weight503.81 g/mol
Exact Mass503.08
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20ClFN5O7P/c19-18-23-15(21-5-9-2-1-3-10(20)4-9)11-6-22-25(16(11)24-18)17-14(27)13(26)12(32-17)7-31-8-33(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1
InChIKeyRDEQYHKTNOZCGQ-VMUDFCTBSA-N
XLogP1.00
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.81
LogP ≤ 51.00
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,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146714728) is [(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is RDEQYHKTNOZCGQ-VMUDFCTBSA-N. The full InChI is InChI=1S/C18H20ClFN5O7P/c19-18-23-15(21-5-9-2-1-3-10(20)4-9)11-6-22-25(16(11)24-18)17-14(27)13(26)12(32-17)7-31-8-33(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 503.81 g/mol, XLogP of 1.00, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-chloro-4-[(3-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146714728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).