[(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid

C23H35ClN9O10P — CID 163819281

About [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid

[(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid (PubChem CID 163819281) has the molecular formula C23H35ClN9O10P and a molecular weight of 664.01 g/mol. Its IUPAC name is [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
• PubChem CID: 163819281
• Molecular Formula: C23H35ClN9O10P
• Molecular Weight: 664.01 g/mol
• Exact Mass: 663.19
• IUPAC Name: [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
• SMILES: COCCOC[C@@](COCc1nn[nH]n1)(OCC1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C23H35ClN9O10P/c1-39-6-7-40-11-23(44(36,37)38,12-41-10-16-29-31-32-30-16)42-9-15-17(34)18(35)21(43-15)33-20-14(8-25-33)19(27-22(24)28-20)26-13-4-2-3-5-13/h8,13,15,17-18,21,34-35H,2-7,9-12H2,1H3,(H,26,27,28)(H2,36,37,38)(H,29,30,31,32)/t15?,17-,18-,21-,23-/m1/s1
• InChIKey: NUAICOXOMOFYIU-RYQUOVODSA-N
• XLogP: -0.26
• TPSA: 254.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.01
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The IUPAC name of [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid (CID 163819281) is [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid.

What is the SMILES notation for [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The canonical SMILES for [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid is COCCOC[C@@](COCc1nn[nH]n1)(OCC1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The InChIKey is NUAICOXOMOFYIU-RYQUOVODSA-N. The full InChI is InChI=1S/C23H35ClN9O10P/c1-39-6-7-40-11-23(44(36,37)38,12-41-10-16-29-31-32-30-16)42-9-15-17(34)18(35)21(43-15)33-20-14(8-25-33)19(27-22(24)28-20)26-13-4-2-3-5-13/h8,13,15,17-18,21,34-35H,2-7,9-12H2,1H3,(H,26,27,28)(H2,36,37,38)(H,29,30,31,32)/t15?,17-,18-,21-,23-/m1/s1.

What are the key properties of [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

[(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid has a molecular weight of 664.01 g/mol, XLogP of -0.26, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-methoxyethoxy)-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid is sourced from PubChem (CID 163819281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).