[[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid

C19H29ClN4O9P2 — CID 155444326

IUPAC[[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)n1ncc2c(NC3CCCC3)cc(Cl)nc21
InChIInChI=1S/C19H29ClN4O9P2/c1-2-11(9-33-35(31,32)10-34(28,29)30)16(25)17(26)19(27)24-18-13(8-21-24)14(7-15(20)23-18)22-12-5-3-4-6-12/h2,7-8,12,16-17,19,25-27H,3-6,9-10H2,1H3,(H,22,23)(H,31,32)(H2,28,29,30)/b11-2-/t16-,17-,19-/m1/s1
InChIKeyVVUUVAHBPBTXOF-LSBHJGHFSA-N
MW554.86 g/mol
LogP1.94
Rot. Bonds11

About [[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444326) has the molecular formula C19H29ClN4O9P2 and a molecular weight of 554.86 g/mol. Its IUPAC name is [[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155444326
Molecular FormulaC19H29ClN4O9P2
Molecular Weight554.86 g/mol
Exact Mass554.11
IUPAC Name[[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)n1ncc2c(NC3CCCC3)cc(Cl)nc21
InChIInChI=1S/C19H29ClN4O9P2/c1-2-11(9-33-35(31,32)10-34(28,29)30)16(25)17(26)19(27)24-18-13(8-21-24)14(7-15(20)23-18)22-12-5-3-4-6-12/h2,7-8,12,16-17,19,25-27H,3-6,9-10H2,1H3,(H,22,23)(H,31,32)(H2,28,29,30)/b11-2-/t16-,17-,19-/m1/s1
InChIKeyVVUUVAHBPBTXOF-LSBHJGHFSA-N
XLogP1.94
TPSA207.49 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 51.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 155444326) is [[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid is C/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)n1ncc2c(NC3CCCC3)cc(Cl)nc21.
What is the InChIKey of [[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is VVUUVAHBPBTXOF-LSBHJGHFSA-N. The full InChI is InChI=1S/C19H29ClN4O9P2/c1-2-11(9-33-35(31,32)10-34(28,29)30)16(25)17(26)19(27)24-18-13(8-21-24)14(7-15(20)23-18)22-12-5-3-4-6-12/h2,7-8,12,16-17,19,25-27H,3-6,9-10H2,1H3,(H,22,23)(H,31,32)(H2,28,29,30)/b11-2-/t16-,17-,19-/m1/s1.
What are the key properties of [[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 554.86 g/mol, XLogP of 1.94, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).