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

C47H66Cl2N10O18P2 — CID 159702842

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

[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)-3-hydroxypropan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid (PubChem CID 159702842) has the molecular formula C47H66Cl2N10O18P2 and a molecular weight of 1191.95 g/mol. Its IUPAC name is [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)-3-hydroxypropan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)-3-hydroxypropan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid
• PubChem CID: 159702842
• Molecular Formula: C47H66Cl2N10O18P2
• Molecular Weight: 1191.95 g/mol
• Exact Mass: 1190.34
• IUPAC Name: [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)-3-hydroxypropan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid
• SMILES: O=P(O)(O)[C@@](CO)(COCC1CC1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)[C@@](CO)(COCc1ccccc1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H33ClN5O9P.C22H33ClN5O9P/c26-24-29-21(28-16-8-4-5-9-16)17-10-27-31(22(17)30-24)23-20(34)19(33)18(40-23)12-39-25(13-32,41(35,36)37)14-38-11-15-6-2-1-3-7-15;23-21-26-18(25-13-3-1-2-4-13)14-7-24-28(19(14)27-21)20-17(31)16(30)15(37-20)9-36-22(10-29,38(32,33)34)11-35-8-12-5-6-12/h1-3,6-7,10,16,18-20,23,32-34H,4-5,8-9,11-14H2,(H,28,29,30)(H2,35,36,37);7,12-13,15-17,20,29-31H,1-6,8-11H2,(H,25,26,27)(H2,32,33,34)/t18-,19-,20-,23-,25+;15-,16-,17-,20-,22+/m11/s1
• InChIKey: MXVOTYBOMYSCAL-JIMTWMNASA-N
• XLogP: 2.32
• TPSA: 403.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.95
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)-3-hydroxypropan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid (CID 159702842) is [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)-3-hydroxypropan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid.

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

The canonical SMILES for [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)-3-hydroxypropan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid is O=P(O)(O)[C@@](CO)(COCC1CC1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)[C@@](CO)(COCc1ccccc1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is MXVOTYBOMYSCAL-JIMTWMNASA-N. The full InChI is InChI=1S/C25H33ClN5O9P.C22H33ClN5O9P/c26-24-29-21(28-16-8-4-5-9-16)17-10-27-31(22(17)30-24)23-20(34)19(33)18(40-23)12-39-25(13-32,41(35,36)37)14-38-11-15-6-2-1-3-7-15;23-21-26-18(25-13-3-1-2-4-13)14-7-24-28(19(14)27-21)20-17(31)16(30)15(37-20)9-36-22(10-29,38(32,33)34)11-35-8-12-5-6-12/h1-3,6-7,10,16,18-20,23,32-34H,4-5,8-9,11-14H2,(H,28,29,30)(H2,35,36,37);7,12-13,15-17,20,29-31H,1-6,8-11H2,(H,25,26,27)(H2,32,33,34)/t18-,19-,20-,23-,25+;15-,16-,17-,20-,22+/m11/s1.

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

[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)-3-hydroxypropan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid has a molecular weight of 1191.95 g/mol, XLogP of 2.32, 24 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(cyclopropylmethoxy)-3-hydroxypropan-2-yl]phosphonic acid;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 159702842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).