[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid

C83H119Cl4N28O37P5 — CID 158104357

IUPAC[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
SMILESCOCC1CCN(c2nc(C)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)CC1.C[C@H]1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C1.Cn1cnnc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CC=CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCC[C@@H]4O)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H30N5O8P.C17H25ClN5O7P.C16H23ClN5O8P.C16H21ClN5O7P.C15H20ClN8O7P/c1-11-21-17(23-5-3-12(4-6-23)7-30-2)14-18(22-11)24(9-20-14)19-16(26)15(25)13(32-19)8-31-10-33(27,28)29;1-8-2-3-9(4-8)20-14-11-15(22-17(18)21-14)23(6-19-11)16-13(25)12(24)10(30-16)5-29-7-31(26,27)28;17-16-20-13(19-7-2-1-3-8(7)23)10-14(21-16)22(5-18-10)15-12(25)11(24)9(30-15)4-29-6-31(26,27)28;17-16-20-13(19-8-3-1-2-4-8)10-14(21-16)22(6-18-10)15-12(24)11(23)9(29-15)5-28-7-30(25,26)27;1-23-5-19-22-8(23)2-17-12-9-13(21-15(16)20-12)24(4-18-9)14-11(26)10(25)7(31-14)3-30-6-32(27,28)29/h9,12-13,15-16,19,25-26H,3-8,10H2,1-2H3,(H2,27,28,29);6,8-10,12-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28);5,7-9,11-12,15,23-25H,1-4,6H2,(H,19,20,21)(H2,26,27,28);1-2,6,8-9,11-12,15,23-24H,3-5,7H2,(H,19,20,21)(H2,25,26,27);4-5,7,10-11,14,25-26H,2-3,6H2,1H3,(H,17,20,21)(H2,27,28,29)/t13-,15-,16-,19-;8-,9?,10+,12+,13+,16+;7?,8-,9+,11+,12+,15+;9-,11-,12-,15-;7-,10-,11-,14-/m10011/s1
InChIKeyFPQQOIBTVUXADF-UZMJJDQOSA-N
MW2397.71 g/mol
LogP-0.43
Rot. Bonds37

About [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 158104357) has the molecular formula C83H119Cl4N28O37P5 and a molecular weight of 2397.71 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
PubChem CID158104357
Molecular FormulaC83H119Cl4N28O37P5
Molecular Weight2397.71 g/mol
Exact Mass2394.57
IUPAC Name[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
SMILESCOCC1CCN(c2nc(C)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)CC1.C[C@H]1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C1.Cn1cnnc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CC=CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCC[C@@H]4O)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H30N5O8P.C17H25ClN5O7P.C16H23ClN5O8P.C16H21ClN5O7P.C15H20ClN8O7P/c1-11-21-17(23-5-3-12(4-6-23)7-30-2)14-18(22-11)24(9-20-14)19-16(26)15(25)13(32-19)8-31-10-33(27,28)29;1-8-2-3-9(4-8)20-14-11-15(22-17(18)21-14)23(6-19-11)16-13(25)12(24)10(30-16)5-29-7-31(26,27)28;17-16-20-13(19-7-2-1-3-8(7)23)10-14(21-16)22(5-18-10)15-12(25)11(24)9(30-15)4-29-6-31(26,27)28;17-16-20-13(19-8-3-1-2-4-8)10-14(21-16)22(6-18-10)15-12(24)11(23)9(29-15)5-28-7-30(25,26)27;1-23-5-19-22-8(23)2-17-12-9-13(21-15(16)20-12)24(4-18-9)14-11(26)10(25)7(31-14)3-30-6-32(27,28)29/h9,12-13,15-16,19,25-26H,3-8,10H2,1-2H3,(H2,27,28,29);6,8-10,12-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28);5,7-9,11-12,15,23-25H,1-4,6H2,(H,19,20,21)(H2,26,27,28);1-2,6,8-9,11-12,15,23-24H,3-5,7H2,(H,19,20,21)(H2,25,26,27);4-5,7,10-11,14,25-26H,2-3,6H2,1H3,(H,17,20,21)(H2,27,28,29)/t13-,15-,16-,19-;8-,9?,10+,12+,13+,16+;7?,8-,9+,11+,12+,15+;9-,11-,12-,15-;7-,10-,11-,14-/m10011/s1
InChIKeyFPQQOIBTVUXADF-UZMJJDQOSA-N
XLogP-0.43
TPSA911.78 Ų
H-Bond Donors25
H-Bond Acceptors55
Rotatable Bonds37
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002397.71
LogP ≤ 5-0.43
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 158104359
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325449
[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325458
[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325452
[(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid
CID 175853832
bis(methoxycarbonyloxy)methoxy-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid
CID 153325489
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid
CID 147817158
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid
CID 146472908

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid (CID 158104357) is [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid is COCC1CCN(c2nc(C)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)CC1.C[C@H]1CCC(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C1.Cn1cnnc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CC=CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCC[C@@H]4O)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is FPQQOIBTVUXADF-UZMJJDQOSA-N. The full InChI is InChI=1S/C19H30N5O8P.C17H25ClN5O7P.C16H23ClN5O8P.C16H21ClN5O7P.C15H20ClN8O7P/c1-11-21-17(23-5-3-12(4-6-23)7-30-2)14-18(22-11)24(9-20-14)19-16(26)15(25)13(32-19)8-31-10-33(27,28)29;1-8-2-3-9(4-8)20-14-11-15(22-17(18)21-14)23(6-19-11)16-13(25)12(24)10(30-16)5-29-7-31(26,27)28;17-16-20-13(19-7-2-1-3-8(7)23)10-14(21-16)22(5-18-10)15-12(25)11(24)9(30-15)4-29-6-31(26,27)28;17-16-20-13(19-8-3-1-2-4-8)10-14(21-16)22(6-18-10)15-12(24)11(23)9(29-15)5-28-7-30(25,26)27;1-23-5-19-22-8(23)2-17-12-9-13(21-15(16)20-12)24(4-18-9)14-11(26)10(25)7(31-14)3-30-6-32(27,28)29/h9,12-13,15-16,19,25-26H,3-8,10H2,1-2H3,(H2,27,28,29);6,8-10,12-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28);5,7-9,11-12,15,23-25H,1-4,6H2,(H,19,20,21)(H2,26,27,28);1-2,6,8-9,11-12,15,23-24H,3-5,7H2,(H,19,20,21)(H2,25,26,27);4-5,7,10-11,14,25-26H,2-3,6H2,1H3,(H,17,20,21)(H2,27,28,29)/t13-,15-,16-,19-;8-,9?,10+,12+,13+,16+;7?,8-,9+,11+,12+,15+;9-,11-,12-,15-;7-,10-,11-,14-/m10011/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 2397.71 g/mol, XLogP of -0.43, 37 rotatable bonds, 25 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopent-3-en-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-5-[2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[4-(methoxymethyl)piperidin-1-yl]-2-methylpurin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 158104357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).