[(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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid

C44H58Cl2N18O17P2 — CID 158083491

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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (PubChem CID 158083491) has the molecular formula C44H58Cl2N18O17P2 and a molecular weight of 1243.91 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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
• PubChem CID: 158083491
• Molecular Formula: C44H58Cl2N18O17P2
• Molecular Weight: 1243.91 g/mol
• Exact Mass: 1242.31
• 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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
• SMILES: COC[C@@](COCc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)[C@](CO)(Cc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H27ClN9O8P.C21H31ClN9O9P/c24-22-27-19(26-14-6-5-11-3-1-2-4-12(11)14)13-8-25-33(20(13)28-22)21-18(36)17(35)15(41-21)9-40-23(10-34,42(37,38)39)7-16-29-31-32-30-16;1-37-9-21(41(34,35)36,10-38-8-14-27-29-30-28-14)39-7-13-15(32)16(33)19(40-13)31-18-12(6-23-31)17(25-20(22)26-18)24-11-4-2-3-5-11/h1-4,8,14-15,17-18,21,34-36H,5-7,9-10H2,(H,26,27,28)(H2,37,38,39)(H,29,30,31,32);6,11,13,15-16,19,32-33H,2-5,7-10H2,1H3,(H,24,25,26)(H2,34,35,36)(H,27,28,29,30)/t14-,15-,17-,18-,21-,23+;13-,15-,16-,19-,21-/m11/s1
• InChIKey: FNFQVMFBAYLSQP-KWUGNJNRSA-N
• XLogP: -0.44
• TPSA: 491.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.91
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (CID 158083491) 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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is COC[C@@](COCc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)[C@](CO)(Cc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.

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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

The InChIKey is FNFQVMFBAYLSQP-KWUGNJNRSA-N. The full InChI is InChI=1S/C23H27ClN9O8P.C21H31ClN9O9P/c24-22-27-19(26-14-6-5-11-3-1-2-4-12(11)14)13-8-25-33(20(13)28-22)21-18(36)17(35)15(41-21)9-40-23(10-34,42(37,38)39)7-16-29-31-32-30-16;1-37-9-21(41(34,35)36,10-38-8-14-27-29-30-28-14)39-7-13-15(32)16(33)19(40-13)31-18-12(6-23-31)17(25-20(22)26-18)24-11-4-2-3-5-11/h1-4,8,14-15,17-18,21,34-36H,5-7,9-10H2,(H,26,27,28)(H2,37,38,39)(H,29,30,31,32);6,11,13,15-16,19,32-33H,2-5,7-10H2,1H3,(H,24,25,26)(H2,34,35,36)(H,27,28,29,30)/t14-,15-,17-,18-,21-,23+;13-,15-,16-,19-,21-/m11/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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid has a molecular weight of 1243.91 g/mol, XLogP of -0.44, 23 rotatable bonds, 13 hydrogen bond donors, and 29 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-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is sourced from PubChem (CID 158083491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).