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

C22H27FN4O9P2 — CID 164776422

IUPAC[[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCc1cc(N[C@@H]2CCc3cc(F)ccc32)c2cnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)C3O)c2n1
InChIInChI=1S/C22H27FN4O9P2/c1-11-6-17(26-16-5-2-12-7-13(23)3-4-14(12)16)15-8-24-27(21(15)25-11)22-20(29)19(28)18(36-22)9-35-38(33,34)10-37(30,31)32/h3-4,6-8,16,18-20,22,28-29H,2,5,9-10H2,1H3,(H,25,26)(H,33,34)(H2,30,31,32)/t16-,18-,19+,20?,22-/m1/s1
InChIKeyPVRNHDOWYKQGBC-XZCGGAGZSA-N
MW572.42 g/mol
LogP1.93
Rot. Bonds8

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

[[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 164776422) has the molecular formula C22H27FN4O9P2 and a molecular weight of 572.42 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID164776422
Molecular FormulaC22H27FN4O9P2
Molecular Weight572.42 g/mol
Exact Mass572.12
IUPAC Name[[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCc1cc(N[C@@H]2CCc3cc(F)ccc32)c2cnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)C3O)c2n1
InChIInChI=1S/C22H27FN4O9P2/c1-11-6-17(26-16-5-2-12-7-13(23)3-4-14(12)16)15-8-24-27(21(15)25-11)22-20(29)19(28)18(36-22)9-35-38(33,34)10-37(30,31)32/h3-4,6-8,16,18-20,22,28-29H,2,5,9-10H2,1H3,(H,25,26)(H,33,34)(H2,30,31,32)/t16-,18-,19+,20?,22-/m1/s1
InChIKeyPVRNHDOWYKQGBC-XZCGGAGZSA-N
XLogP1.93
TPSA196.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.42
LogP ≤ 51.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 164776422) is [[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is Cc1cc(N[C@@H]2CCc3cc(F)ccc32)c2cnn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)C3O)c2n1.
What is the InChIKey of [[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is PVRNHDOWYKQGBC-XZCGGAGZSA-N. The full InChI is InChI=1S/C22H27FN4O9P2/c1-11-6-17(26-16-5-2-12-7-13(23)3-4-14(12)16)15-8-24-27(21(15)25-11)22-20(29)19(28)18(36-22)9-35-38(33,34)10-37(30,31)32/h3-4,6-8,16,18-20,22,28-29H,2,5,9-10H2,1H3,(H,25,26)(H,33,34)(H2,30,31,32)/t16-,18-,19+,20?,22-/m1/s1.
What are the key properties of [[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 572.42 g/mol, XLogP of 1.93, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 164776422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).