[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid

C49H73Cl3FN18O27P3S3 — CID 165053343

IUPAC[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid
SMILESCOCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CO)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(CO)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H26ClN6O9PS.C16H23ClFN6O9PS.C16H24ClN6O9PS/c1-32-6-10(34(27,28)29)35(30,31)7-9-12(25)13(26)16(33-9)24-15-11(22-23-24)14(20-17(18)21-15)19-8-4-2-3-5-8;17-15-20-12(19-7-3-1-2-4-7)9-13(21-15)24(23-22-9)14-11(27)10(26)8(33-14)5-35(31,32)16(18,6-25)34(28,29)30;17-16-19-13(18-7-3-1-2-4-7)10-14(20-16)23(22-21-10)15-12(26)11(25)8(32-15)6-34(30,31)9(5-24)33(27,28)29/h8-10,12-13,16,25-26H,2-7H2,1H3,(H,19,20,21)(H2,27,28,29);7-8,10-11,14,25-27H,1-6H2,(H,19,20,21)(H2,28,29,30);7-9,11-12,15,24-26H,1-6H2,(H,18,19,20)(H2,27,28,29)/t9-,10?,12-,13-,16-;8-,10-,11-,14-,16?;8-,9?,11-,12-,15-/m111/s1
InChIKeyQABJOUZIKXXVOT-ITUIPRFLSA-N
MW1660.70 g/mol
LogP-2.77
Rot. Bonds25

About [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid

[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid (PubChem CID 165053343) has the molecular formula C49H73Cl3FN18O27P3S3 and a molecular weight of 1660.70 g/mol. Its IUPAC name is [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid
PubChem CID165053343
Molecular FormulaC49H73Cl3FN18O27P3S3
Molecular Weight1660.70 g/mol
Exact Mass1658.23
IUPAC Name[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid
SMILESCOCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CO)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(CO)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H26ClN6O9PS.C16H23ClFN6O9PS.C16H24ClN6O9PS/c1-32-6-10(34(27,28)29)35(30,31)7-9-12(25)13(26)16(33-9)24-15-11(22-23-24)14(20-17(18)21-15)19-8-4-2-3-5-8;17-15-20-12(19-7-3-1-2-4-7)9-13(21-15)24(23-22-9)14-11(27)10(26)8(33-14)5-35(31,32)16(18,6-25)34(28,29)30;17-16-19-13(18-7-3-1-2-4-7)10-14(20-16)23(22-21-10)15-12(26)11(25)8(32-15)6-34(30,31)9(5-24)33(27,28)29/h8-10,12-13,16,25-26H,2-7H2,1H3,(H,19,20,21)(H2,27,28,29);7-8,10-11,14,25-27H,1-6H2,(H,19,20,21)(H2,28,29,30);7-9,11-12,15,24-26H,1-6H2,(H,18,19,20)(H2,27,28,29)/t9-,10?,12-,13-,16-;8-,10-,11-,14-,16?;8-,9?,11-,12-,15-/m111/s1
InChIKeyQABJOUZIKXXVOT-ITUIPRFLSA-N
XLogP-2.77
TPSA679.33 Ų
H-Bond Donors17
H-Bond Acceptors39
Rotatable Bonds25
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001660.70
LogP ≤ 5-2.77
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid?
The IUPAC name of [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid (CID 165053343) is [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid.
What is the SMILES notation for [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid?
The canonical SMILES for [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid is COCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CO)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(F)(CO)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-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid?
The InChIKey is QABJOUZIKXXVOT-ITUIPRFLSA-N. The full InChI is InChI=1S/C17H26ClN6O9PS.C16H23ClFN6O9PS.C16H24ClN6O9PS/c1-32-6-10(34(27,28)29)35(30,31)7-9-12(25)13(26)16(33-9)24-15-11(22-23-24)14(20-17(18)21-15)19-8-4-2-3-5-8;17-15-20-12(19-7-3-1-2-4-7)9-13(21-15)24(23-22-9)14-11(27)10(26)8(33-14)5-35(31,32)16(18,6-25)34(28,29)30;17-16-19-13(18-7-3-1-2-4-7)10-14(20-16)23(22-21-10)15-12(26)11(25)8(32-15)6-34(30,31)9(5-24)33(27,28)29/h8-10,12-13,16,25-26H,2-7H2,1H3,(H,19,20,21)(H2,27,28,29);7-8,10-11,14,25-27H,1-6H2,(H,19,20,21)(H2,28,29,30);7-9,11-12,15,24-26H,1-6H2,(H,18,19,20)(H2,27,28,29)/t9-,10?,12-,13-,16-;8-,10-,11-,14-,16?;8-,9?,11-,12-,15-/m111/s1.
What are the key properties of [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid?
[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid has a molecular weight of 1660.70 g/mol, XLogP of -2.77, 25 rotatable bonds, 17 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-methoxyethyl]phosphonic acid is sourced from PubChem (CID 165053343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).