[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid

C20H29ClN5O10P — CID 175732706

About [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid

[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid (PubChem CID 175732706) has the molecular formula C20H29ClN5O10P and a molecular weight of 565.90 g/mol. Its IUPAC name is [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid
• PubChem CID: 175732706
• Molecular Formula: C20H29ClN5O10P
• Molecular Weight: 565.90 g/mol
• Exact Mass: 565.13
• IUPAC Name: [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid
• SMILES: CCOC(=O)[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C20H29ClN5O10P/c1-2-34-18(30)20(9-27,37(31,32)33)35-8-12-13(28)14(29)17(36-12)26-16-11(7-22-26)15(24-19(21)25-16)23-10-5-3-4-6-10/h7,10,12-14,17,27-29H,2-6,8-9H2,1H3,(H,23,24,25)(H2,31,32,33)/t12-,13-,14-,17-,20-/m1/s1
• InChIKey: XUNKWXDAMRSRTD-LRLGCNRVSA-N
• XLogP: -0.10
• TPSA: 218.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.90
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid?

The IUPAC name of [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid (CID 175732706) is [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid.

What is the SMILES notation for [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid?

The canonical SMILES for [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid is CCOC(=O)[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid?

The InChIKey is XUNKWXDAMRSRTD-LRLGCNRVSA-N. The full InChI is InChI=1S/C20H29ClN5O10P/c1-2-34-18(30)20(9-27,37(31,32)33)35-8-12-13(28)14(29)17(36-12)26-16-11(7-22-26)15(24-19(21)25-16)23-10-5-3-4-6-10/h7,10,12-14,17,27-29H,2-6,8-9H2,1H3,(H,23,24,25)(H2,31,32,33)/t12-,13-,14-,17-,20-/m1/s1.

What are the key properties of [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid?

[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid has a molecular weight of 565.90 g/mol, XLogP of -0.10, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]phosphonic acid is sourced from PubChem (CID 175732706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).