[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid

C87H124Cl5N26O39P5 — CID 159753851

IUPAC[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
SMILESCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCOC(=O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.N#CC(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@@H](CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)[C@H](CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H27ClN5O9P.C17H22ClN6O7P.2C17H25ClN5O8P.C17H25ClN5O7P/c1-2-32-17(28)18(35(29,30)31)33-8-11-12(26)13(27)16(34-11)25-15-10(7-21-25)14(23-19(20)24-15)22-9-5-3-4-6-9;18-17-22-14(21-8-3-1-2-4-8)9-6-20-24(15(9)23-17)16-13(26)12(25)10(31-16)7-30-11(5-19)32(27,28)29;2*18-17-21-14(20-8-3-1-2-4-8)9-5-19-23(15(9)22-17)16-13(26)12(25)10(31-16)7-30-11(6-24)32(27,28)29;1-8(31(26,27)28)29-7-11-12(24)13(25)16(30-11)23-15-10(6-19-23)14(21-17(18)22-15)20-9-4-2-3-5-9/h7,9,11-13,16,18,26-27H,2-6,8H2,1H3,(H,22,23,24)(H2,29,30,31);6,8,10-13,16,25-26H,1-4,7H2,(H,21,22,23)(H2,27,28,29);2*5,8,10-13,16,24-26H,1-4,6-7H2,(H,20,21,22)(H2,27,28,29);6,8-9,11-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28)/t11-,12-,13-,16-,18?;10-,11?,12-,13-,16-;10-,11+,12-,13-,16-;10-,11-,12-,13-,16-;8?,11-,12-,13-,16-/m11111/s1
InChIKeyNDZOQGFGUBDNQZ-WMGNXCIUSA-N
MW2490.23 g/mol
LogP1.96
Rot. Bonds39

About [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid

[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid (PubChem CID 159753851) has the molecular formula C87H124Cl5N26O39P5 and a molecular weight of 2490.23 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
PubChem CID159753851
Molecular FormulaC87H124Cl5N26O39P5
Molecular Weight2490.23 g/mol
Exact Mass2486.56
IUPAC Name[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
SMILESCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCOC(=O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.N#CC(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@@H](CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)[C@H](CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H27ClN5O9P.C17H22ClN6O7P.2C17H25ClN5O8P.C17H25ClN5O7P/c1-2-32-17(28)18(35(29,30)31)33-8-11-12(26)13(27)16(34-11)25-15-10(7-21-25)14(23-19(20)24-15)22-9-5-3-4-6-9;18-17-22-14(21-8-3-1-2-4-8)9-6-20-24(15(9)23-17)16-13(26)12(25)10(31-16)7-30-11(5-19)32(27,28)29;2*18-17-21-14(20-8-3-1-2-4-8)9-5-19-23(15(9)22-17)16-13(26)12(25)10(31-16)7-30-11(6-24)32(27,28)29;1-8(31(26,27)28)29-7-11-12(24)13(25)16(30-11)23-15-10(6-19-23)14(21-17(18)22-15)20-9-4-2-3-5-9/h7,9,11-13,16,18,26-27H,2-6,8H2,1H3,(H,22,23,24)(H2,29,30,31);6,8,10-13,16,25-26H,1-4,7H2,(H,21,22,23)(H2,27,28,29);2*5,8,10-13,16,24-26H,1-4,6-7H2,(H,20,21,22)(H2,27,28,29);6,8-9,11-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28)/t11-,12-,13-,16-,18?;10-,11?,12-,13-,16-;10-,11+,12-,13-,16-;10-,11-,12-,13-,16-;8?,11-,12-,13-,16-/m11111/s1
InChIKeyNDZOQGFGUBDNQZ-WMGNXCIUSA-N
XLogP1.96
TPSA950.95 Ų
H-Bond Donors27
H-Bond Acceptors55
Rotatable Bonds39
Heavy Atoms162
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002490.23
LogP ≤ 51.96
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid (CID 159753851) is [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid is CC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CCOC(=O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.N#CC(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@@H](CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)[C@H](CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?
The InChIKey is NDZOQGFGUBDNQZ-WMGNXCIUSA-N. The full InChI is InChI=1S/C19H27ClN5O9P.C17H22ClN6O7P.2C17H25ClN5O8P.C17H25ClN5O7P/c1-2-32-17(28)18(35(29,30)31)33-8-11-12(26)13(27)16(34-11)25-15-10(7-21-25)14(23-19(20)24-15)22-9-5-3-4-6-9;18-17-22-14(21-8-3-1-2-4-8)9-6-20-24(15(9)23-17)16-13(26)12(25)10(31-16)7-30-11(5-19)32(27,28)29;2*18-17-21-14(20-8-3-1-2-4-8)9-5-19-23(15(9)22-17)16-13(26)12(25)10(31-16)7-30-11(6-24)32(27,28)29;1-8(31(26,27)28)29-7-11-12(24)13(25)16(30-11)23-15-10(6-19-23)14(21-17(18)22-15)20-9-4-2-3-5-9/h7,9,11-13,16,18,26-27H,2-6,8H2,1H3,(H,22,23,24)(H2,29,30,31);6,8,10-13,16,25-26H,1-4,7H2,(H,21,22,23)(H2,27,28,29);2*5,8,10-13,16,24-26H,1-4,6-7H2,(H,20,21,22)(H2,27,28,29);6,8-9,11-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28)/t11-,12-,13-,16-,18?;10-,11?,12-,13-,16-;10-,11+,12-,13-,16-;10-,11-,12-,13-,16-;8?,11-,12-,13-,16-/m11111/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid?
[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid has a molecular weight of 2490.23 g/mol, XLogP of 1.96, 39 rotatable bonds, 27 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-cyanomethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 159753851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).