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

C21H24Cl2N4O9P2 — CID 155265053

IUPAC[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5cc(Cl)ccc54)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24Cl2N4O9P2/c22-11-2-3-12-10(5-11)1-4-14(12)25-15-6-17(23)26-20-13(15)7-24-27(20)21-19(29)18(28)16(36-21)8-35-38(33,34)9-37(30,31)32/h2-3,5-7,14,16,18-19,21,28-29H,1,4,8-9H2,(H,25,26)(H,33,34)(H2,30,31,32)/t14-,16-,18-,19-,21-/m1/s1
InChIKeyQJZUQGQBQRTMIO-PZBVGEIHSA-N
MW609.30 g/mol
LogP2.79
Rot. Bonds8

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

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155265053) has the molecular formula C21H24Cl2N4O9P2 and a molecular weight of 609.30 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155265053
Molecular FormulaC21H24Cl2N4O9P2
Molecular Weight609.30 g/mol
Exact Mass608.04
IUPAC Name[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5cc(Cl)ccc54)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24Cl2N4O9P2/c22-11-2-3-12-10(5-11)1-4-14(12)25-15-6-17(23)26-20-13(15)7-24-27(20)21-19(29)18(28)16(36-21)8-35-38(33,34)9-37(30,31)32/h2-3,5-7,14,16,18-19,21,28-29H,1,4,8-9H2,(H,25,26)(H,33,34)(H2,30,31,32)/t14-,16-,18-,19-,21-/m1/s1
InChIKeyQJZUQGQBQRTMIO-PZBVGEIHSA-N
XLogP2.79
TPSA196.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.30
LogP ≤ 52.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-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,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155265053) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5cc(Cl)ccc54)cc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is QJZUQGQBQRTMIO-PZBVGEIHSA-N. The full InChI is InChI=1S/C21H24Cl2N4O9P2/c22-11-2-3-12-10(5-11)1-4-14(12)25-15-6-17(23)26-20-13(15)7-24-27(20)21-19(29)18(28)16(36-21)8-35-38(33,34)9-37(30,31)32/h2-3,5-7,14,16,18-19,21,28-29H,1,4,8-9H2,(H,25,26)(H,33,34)(H2,30,31,32)/t14-,16-,18-,19-,21-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 609.30 g/mol, XLogP of 2.79, 8 rotatable bonds, 6 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-[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155265053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).