[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid

C101H144Cl5F3N23O41P5S — CID 159817439

IUPAC[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid
SMILESCNC(=O)CC(C)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CNS(=O)(=O)CC(C)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)(C(F)(F)F)P(=O)(O)O.O=C1CC(OC[C@H]2O[C@@H](n3ccc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)(P(=O)(O)O)CN1.O=P(O)(O)C1(OC[C@H]2O[C@@H](n3ccc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CCOC1
InChIInChI=1S/C21H31ClN5O8P.C20H27ClF3N4O8P.C20H31ClN5O9PS.C20H27ClN5O8P.C20H28ClN4O8P/c1-21(36(31,32)33,9-14(28)23-2)34-10-13-15(29)16(30)19(35-13)27-8-7-12-17(24-11-5-3-4-6-11)25-20(22)26-18(12)27;1-34-9-19(20(22,23)24,37(31,32)33)35-8-12-13(29)14(30)17(36-12)28-7-6-11-15(25-10-4-2-3-5-10)26-18(21)27-16(11)28;1-20(36(29,30)31,10-37(32,33)22-2)34-9-13-14(27)15(28)18(35-13)26-8-7-12-16(23-11-5-3-4-6-11)24-19(21)25-17(12)26;21-19-24-16(23-10-3-1-2-4-10)11-5-6-26(17(11)25-19)18-15(29)14(28)12(34-18)8-33-20(35(30,31)32)7-13(27)22-9-20;21-19-23-16(22-11-3-1-2-4-11)12-5-7-25(17(12)24-19)18-15(27)14(26)13(33-18)9-32-20(34(28,29)30)6-8-31-10-20/h7-8,11,13,15-16,19,29-30H,3-6,9-10H2,1-2H3,(H,23,28)(H,24,25,26)(H2,31,32,33);6-7,10,12-14,17,29-30H,2-5,8-9H2,1H3,(H,25,26,27)(H2,31,32,33);7-8,11,13-15,18,22,27-28H,3-6,9-10H2,1-2H3,(H,23,24,25)(H2,29,30,31);5-6,10,12,14-15,18,28-29H,1-4,7-9H2,(H,22,27)(H,23,24,25)(H2,30,31,32);5,7,11,13-15,18,26-27H,1-4,6,8-10H2,(H,22,23,24)(H2,28,29,30)/t13-,15-,16-,19-,21?;12-,13-,14-,17-,19?;13-,14-,15-,18-,20?;12-,14-,15-,18-,20?;13-,14-,15-,18-,20?/m11111/s1
InChIKeyNLUGVDVTVCOSAM-IWYUVMGXSA-N
MW2757.58 g/mol
LogP5.62
Rot. Bonds42

About [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid (PubChem CID 159817439) has the molecular formula C101H144Cl5F3N23O41P5S and a molecular weight of 2757.58 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid
PubChem CID159817439
Molecular FormulaC101H144Cl5F3N23O41P5S
Molecular Weight2757.58 g/mol
Exact Mass2753.67
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid
SMILESCNC(=O)CC(C)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CNS(=O)(=O)CC(C)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)(C(F)(F)F)P(=O)(O)O.O=C1CC(OC[C@H]2O[C@@H](n3ccc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)(P(=O)(O)O)CN1.O=P(O)(O)C1(OC[C@H]2O[C@@H](n3ccc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CCOC1
InChIInChI=1S/C21H31ClN5O8P.C20H27ClF3N4O8P.C20H31ClN5O9PS.C20H27ClN5O8P.C20H28ClN4O8P/c1-21(36(31,32)33,9-14(28)23-2)34-10-13-15(29)16(30)19(35-13)27-8-7-12-17(24-11-5-3-4-6-11)25-20(22)26-18(12)27;1-34-9-19(20(22,23)24,37(31,32)33)35-8-12-13(29)14(30)17(36-12)28-7-6-11-15(25-10-4-2-3-5-10)26-18(21)27-16(11)28;1-20(36(29,30)31,10-37(32,33)22-2)34-9-13-14(27)15(28)18(35-13)26-8-7-12-16(23-11-5-3-4-6-11)24-19(21)25-17(12)26;21-19-24-16(23-10-3-1-2-4-10)11-5-6-26(17(11)25-19)18-15(29)14(28)12(34-18)8-33-20(35(30,31)32)7-13(27)22-9-20;21-19-23-16(22-11-3-1-2-4-11)12-5-7-25(17(12)24-19)18-15(27)14(26)13(33-18)9-32-20(34(28,29)30)6-8-31-10-20/h7-8,11,13,15-16,19,29-30H,3-6,9-10H2,1-2H3,(H,23,28)(H,24,25,26)(H2,31,32,33);6-7,10,12-14,17,29-30H,2-5,8-9H2,1H3,(H,25,26,27)(H2,31,32,33);7-8,11,13-15,18,22,27-28H,3-6,9-10H2,1-2H3,(H,23,24,25)(H2,29,30,31);5-6,10,12,14-15,18,28-29H,1-4,7-9H2,(H,22,27)(H,23,24,25)(H2,30,31,32);5,7,11,13-15,18,26-27H,1-4,6,8-10H2,(H,22,23,24)(H2,28,29,30)/t13-,15-,16-,19-,21?;12-,13-,14-,17-,19?;13-,14-,15-,18-,20?;12-,14-,15-,18-,20?;13-,14-,15-,18-,20?/m11111/s1
InChIKeyNLUGVDVTVCOSAM-IWYUVMGXSA-N
XLogP5.62
TPSA918.78 Ų
H-Bond Donors28
H-Bond Acceptors51
Rotatable Bonds42
Heavy Atoms179
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002757.58
LogP ≤ 55.62
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid (CID 159817439) is [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid is CNC(=O)CC(C)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CNS(=O)(=O)CC(C)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.COCC(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)(C(F)(F)F)P(=O)(O)O.O=C1CC(OC[C@H]2O[C@@H](n3ccc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)(P(=O)(O)O)CN1.O=P(O)(O)C1(OC[C@H]2O[C@@H](n3ccc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CCOC1.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid?
The InChIKey is NLUGVDVTVCOSAM-IWYUVMGXSA-N. The full InChI is InChI=1S/C21H31ClN5O8P.C20H27ClF3N4O8P.C20H31ClN5O9PS.C20H27ClN5O8P.C20H28ClN4O8P/c1-21(36(31,32)33,9-14(28)23-2)34-10-13-15(29)16(30)19(35-13)27-8-7-12-17(24-11-5-3-4-6-11)25-20(22)26-18(12)27;1-34-9-19(20(22,23)24,37(31,32)33)35-8-12-13(29)14(30)17(36-12)28-7-6-11-15(25-10-4-2-3-5-10)26-18(21)27-16(11)28;1-20(36(29,30)31,10-37(32,33)22-2)34-9-13-14(27)15(28)18(35-13)26-8-7-12-16(23-11-5-3-4-6-11)24-19(21)25-17(12)26;21-19-24-16(23-10-3-1-2-4-10)11-5-6-26(17(11)25-19)18-15(29)14(28)12(34-18)8-33-20(35(30,31)32)7-13(27)22-9-20;21-19-23-16(22-11-3-1-2-4-11)12-5-7-25(17(12)24-19)18-15(27)14(26)13(33-18)9-32-20(34(28,29)30)6-8-31-10-20/h7-8,11,13,15-16,19,29-30H,3-6,9-10H2,1-2H3,(H,23,28)(H,24,25,26)(H2,31,32,33);6-7,10,12-14,17,29-30H,2-5,8-9H2,1H3,(H,25,26,27)(H2,31,32,33);7-8,11,13-15,18,22,27-28H,3-6,9-10H2,1-2H3,(H,23,24,25)(H2,29,30,31);5-6,10,12,14-15,18,28-29H,1-4,7-9H2,(H,22,27)(H,23,24,25)(H2,30,31,32);5,7,11,13-15,18,26-27H,1-4,6,8-10H2,(H,22,23,24)(H2,28,29,30)/t13-,15-,16-,19-,21?;12-,13-,14-,17-,19?;13-,14-,15-,18-,20?;12-,14-,15-,18-,20?;13-,14-,15-,18-,20?/m11111/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid has a molecular weight of 2757.58 g/mol, XLogP of 5.62, 42 rotatable bonds, 28 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-(methylamino)-4-oxobutan-2-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]phosphonic acid;[3-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopyrrolidin-3-yl]phosphonic acid;[2-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,1,1-trifluoro-3-methoxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 159817439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).