[[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C22H27FN4O7P2 — CID 163674317

IUPAC[[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCc1cc(N[C@@H]2CCc3cc(F)ccc32)c2cnn([C@H]3CC[C@@H](COP(=O)(O)CP(=O)(O)O)O3)c2n1
InChIInChI=1S/C22H27FN4O7P2/c1-13-8-20(26-19-6-2-14-9-15(23)3-5-17(14)19)18-10-24-27(22(18)25-13)21-7-4-16(34-21)11-33-36(31,32)12-35(28,29)30/h3,5,8-10,16,19,21H,2,4,6-7,11-12H2,1H3,(H,25,26)(H,31,32)(H2,28,29,30)/t16-,19+,21+/m0/s1
InChIKeyJFHOPHRYXFDXTP-LDQXTDLNSA-N
MW540.43 g/mol
LogP3.99
Rot. Bonds8

About [[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 163674317) has the molecular formula C22H27FN4O7P2 and a molecular weight of 540.43 g/mol. Its IUPAC name is [[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID163674317
Molecular FormulaC22H27FN4O7P2
Molecular Weight540.43 g/mol
Exact Mass540.13
IUPAC Name[[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCc1cc(N[C@@H]2CCc3cc(F)ccc32)c2cnn([C@H]3CC[C@@H](COP(=O)(O)CP(=O)(O)O)O3)c2n1
InChIInChI=1S/C22H27FN4O7P2/c1-13-8-20(26-19-6-2-14-9-15(23)3-5-17(14)19)18-10-24-27(22(18)25-13)21-7-4-16(34-21)11-33-36(31,32)12-35(28,29)30/h3,5,8-10,16,19,21H,2,4,6-7,11-12H2,1H3,(H,25,26)(H,31,32)(H2,28,29,30)/t16-,19+,21+/m0/s1
InChIKeyJFHOPHRYXFDXTP-LDQXTDLNSA-N
XLogP3.99
TPSA156.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 163674317) is [[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is Cc1cc(N[C@@H]2CCc3cc(F)ccc32)c2cnn([C@H]3CC[C@@H](COP(=O)(O)CP(=O)(O)O)O3)c2n1.
What is the InChIKey of [[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is JFHOPHRYXFDXTP-LDQXTDLNSA-N. The full InChI is InChI=1S/C22H27FN4O7P2/c1-13-8-20(26-19-6-2-14-9-15(23)3-5-17(14)19)18-10-24-27(22(18)25-13)21-7-4-16(34-21)11-33-36(31,32)12-35(28,29)30/h3,5,8-10,16,19,21H,2,4,6-7,11-12H2,1H3,(H,25,26)(H,31,32)(H2,28,29,30)/t16-,19+,21+/m0/s1.
What are the key properties of [[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 540.43 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 163674317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).