[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C22H25ClN5O7P — CID 146434807

IUPAC[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H25ClN5O7P/c23-21-25-18(27-9-22(10-27)6-5-12-3-1-2-4-14(12)22)13-7-24-28(19(13)26-21)20-17(30)16(29)15(35-20)8-34-11-36(31,32)33/h1-4,7,15-17,20,29-30H,5-6,8-11H2,(H2,31,32,33)/t15-,16-,17-,20-/m1/s1
InChIKeyNAHILNAHEKBGES-WOCWXWTJSA-N
MW537.90 g/mol
LogP0.95
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146434807) has the molecular formula C22H25ClN5O7P and a molecular weight of 537.90 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146434807
Molecular FormulaC22H25ClN5O7P
Molecular Weight537.90 g/mol
Exact Mass537.12
IUPAC Name[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H25ClN5O7P/c23-21-25-18(27-9-22(10-27)6-5-12-3-1-2-4-14(12)22)13-7-24-28(19(13)26-21)20-17(30)16(29)15(35-20)8-34-11-36(31,32)33/h1-4,7,15-17,20,29-30H,5-6,8-11H2,(H2,31,32,33)/t15-,16-,17-,20-/m1/s1
InChIKeyNAHILNAHEKBGES-WOCWXWTJSA-N
XLogP0.95
TPSA163.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.90
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146434807) is [(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-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-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is NAHILNAHEKBGES-WOCWXWTJSA-N. The full InChI is InChI=1S/C22H25ClN5O7P/c23-21-25-18(27-9-22(10-27)6-5-12-3-1-2-4-14(12)22)13-7-24-28(19(13)26-21)20-17(30)16(29)15(35-20)8-34-11-36(31,32)33/h1-4,7,15-17,20,29-30H,5-6,8-11H2,(H2,31,32,33)/t15-,16-,17-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-(6-chloro-4-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 537.90 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 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-spiro[1,2-dihydroindene-3,3'-azetidine]-1'-ylpyrazolo[5,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146434807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).