1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid

C81H121Cl5N29O37P5S2 — CID 161197802

IUPAC1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid
SMILESCC(C)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@H]1O[C@@H](n2nnc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H26ClN6O7P.C17H25ClN5O8PS.C16H24ClN6O8PS.C16H24ClN6O7P.C15H22ClN6O7P/c1-17(2,32(27,28)29)30-7-9-11(25)12(26)15(31-9)24-14-10(22-23-24)13(20-16(18)21-14)19-8-5-3-4-6-8;1-8(32(26,27)28)33(29,30)7-11-12(24)13(25)16(31-11)23-15-10(6-19-23)14(21-17(18)22-15)20-9-4-2-3-5-9;1-7(32(26,27)28)33(29,30)6-9-11(24)12(25)15(31-9)23-14-10(21-22-23)13(19-16(17)20-14)18-8-4-2-3-5-8;1-7(31(26,27)28)29-6-9-11(24)12(25)15(30-9)23-14-10(21-22-23)13(19-16(17)20-14)18-8-4-2-3-5-8;1-6(30(25,26)27)28-5-8-10(23)11(24)14(29-8)22-13-9(20-21-22)12(18-15(16)19-13)17-4-7-2-3-7/h8-9,11-12,15,25-26H,3-7H2,1-2H3,(H,19,20,21)(H2,27,28,29);6,8-9,11-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28);7-9,11-12,15,24-25H,2-6H2,1H3,(H,18,19,20)(H2,26,27,28);7-9,11-12,15,24-25H,2-6H2,1H3,(H,18,19,20)(H2,26,27,28);6-8,10-11,14,23-24H,2-5H2,1H3,(H,17,18,19)(H2,25,26,27)/t9-,11-,12-,15-;8?,11-,12-,13-,16-;2*7?,9-,11-,12-,15-;6?,8-,10-,11-,14-/m11111/s1
InChIKeyUUOSFASYHUDIIC-RTPBWCMYSA-N
MW2489.29 g/mol
LogP1.20
Rot. Bonds36

About 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid

1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid (PubChem CID 161197802) has the molecular formula C81H121Cl5N29O37P5S2 and a molecular weight of 2489.29 g/mol. Its IUPAC name is 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid.

Molecular Properties

Compound Name1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid
PubChem CID161197802
Molecular FormulaC81H121Cl5N29O37P5S2
Molecular Weight2489.29 g/mol
Exact Mass2485.51
IUPAC Name1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid
SMILESCC(C)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@H]1O[C@@H](n2nnc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H26ClN6O7P.C17H25ClN5O8PS.C16H24ClN6O8PS.C16H24ClN6O7P.C15H22ClN6O7P/c1-17(2,32(27,28)29)30-7-9-11(25)12(26)15(31-9)24-14-10(22-23-24)13(20-16(18)21-14)19-8-5-3-4-6-8;1-8(32(26,27)28)33(29,30)7-11-12(24)13(25)16(31-11)23-15-10(6-19-23)14(21-17(18)22-15)20-9-4-2-3-5-9;1-7(32(26,27)28)33(29,30)6-9-11(24)12(25)15(31-9)23-14-10(21-22-23)13(19-16(17)20-14)18-8-4-2-3-5-8;1-7(31(26,27)28)29-6-9-11(24)12(25)15(30-9)23-14-10(21-22-23)13(19-16(17)20-14)18-8-4-2-3-5-8;1-6(30(25,26)27)28-5-8-10(23)11(24)14(29-8)22-13-9(20-21-22)12(18-15(16)19-13)17-4-7-2-3-7/h8-9,11-12,15,25-26H,3-7H2,1-2H3,(H,19,20,21)(H2,27,28,29);6,8-9,11-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28);7-9,11-12,15,24-25H,2-6H2,1H3,(H,18,19,20)(H2,26,27,28);7-9,11-12,15,24-25H,2-6H2,1H3,(H,18,19,20)(H2,26,27,28);6-8,10-11,14,23-24H,2-5H2,1H3,(H,17,18,19)(H2,25,26,27)/t9-,11-,12-,15-;8?,11-,12-,13-,16-;2*7?,9-,11-,12-,15-;6?,8-,10-,11-,14-/m11111/s1
InChIKeyUUOSFASYHUDIIC-RTPBWCMYSA-N
XLogP1.20
TPSA961.78 Ų
H-Bond Donors25
H-Bond Acceptors56
Rotatable Bonds36
Heavy Atoms159
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002489.29
LogP ≤ 51.20
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

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

Analyze 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?
The IUPAC name of 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid (CID 161197802) is 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid.
What is the SMILES notation for 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?
The canonical SMILES for 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid is CC(C)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@H]1O[C@@H](n2nnc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?
The InChIKey is UUOSFASYHUDIIC-RTPBWCMYSA-N. The full InChI is InChI=1S/C17H26ClN6O7P.C17H25ClN5O8PS.C16H24ClN6O8PS.C16H24ClN6O7P.C15H22ClN6O7P/c1-17(2,32(27,28)29)30-7-9-11(25)12(26)15(31-9)24-14-10(22-23-24)13(20-16(18)21-14)19-8-5-3-4-6-8;1-8(32(26,27)28)33(29,30)7-11-12(24)13(25)16(31-11)23-15-10(6-19-23)14(21-17(18)22-15)20-9-4-2-3-5-9;1-7(32(26,27)28)33(29,30)6-9-11(24)12(25)15(31-9)23-14-10(21-22-23)13(19-16(17)20-14)18-8-4-2-3-5-8;1-7(31(26,27)28)29-6-9-11(24)12(25)15(30-9)23-14-10(21-22-23)13(19-16(17)20-14)18-8-4-2-3-5-8;1-6(30(25,26)27)28-5-8-10(23)11(24)14(29-8)22-13-9(20-21-22)12(18-15(16)19-13)17-4-7-2-3-7/h8-9,11-12,15,25-26H,3-7H2,1-2H3,(H,19,20,21)(H2,27,28,29);6,8-9,11-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28);7-9,11-12,15,24-25H,2-6H2,1H3,(H,18,19,20)(H2,26,27,28);7-9,11-12,15,24-25H,2-6H2,1H3,(H,18,19,20)(H2,26,27,28);6-8,10-11,14,23-24H,2-5H2,1H3,(H,17,18,19)(H2,25,26,27)/t9-,11-,12-,15-;8?,11-,12-,13-,16-;2*7?,9-,11-,12-,15-;6?,8-,10-,11-,14-/m11111/s1.
What are the key properties of 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?
1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid has a molecular weight of 2489.29 g/mol, XLogP of 1.20, 36 rotatable bonds, 25 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid;1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethylphosphonic acid;1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopropylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid is sourced from PubChem (CID 161197802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).