[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid

C52H72Cl3F3N19O25P3S3 — CID 159938949

IUPAC[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
SMILESCC(O)C(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(c1nn[nH]n1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27ClN5O9PS.C17H22ClF3N5O8PS.C17H23ClN9O8PS/c1-8(25)17(34(28,29)30)35(31,32)6-10-12(26)13(27)16(33-10)24-7-20-11-14(21-9-4-2-3-5-9)22-18(19)23-15(11)24;18-16-24-12(23-7-3-1-2-4-7)9-13(25-16)26(6-22-9)14-11(28)10(27)8(34-14)5-36(32,33)15(17(19,20)21)35(29,30)31;18-17-21-12(20-7-3-1-2-4-7)9-14(22-17)27(6-19-9)15-11(29)10(28)8(35-15)5-37(33,34)16(36(30,31)32)13-23-25-26-24-13/h7-10,12-13,16-17,25-27H,2-6H2,1H3,(H,21,22,23)(H2,28,29,30);6-8,10-11,14-15,27-28H,1-5H2,(H,23,24,25)(H2,29,30,31);6-8,10-11,15-16,28-29H,1-5H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t8?,10-,12-,13-,16-,17?;8-,10-,11-,14-,15?;8-,10-,11-,15-,16?/m111/s1
InChIKeyOAPVNCPNTCHVPV-JSSFEAPZSA-N
MW1715.73 g/mol
LogP-0.06
Rot. Bonds23

About [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid

[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (PubChem CID 159938949) has the molecular formula C52H72Cl3F3N19O25P3S3 and a molecular weight of 1715.73 g/mol. Its IUPAC name is [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
PubChem CID159938949
Molecular FormulaC52H72Cl3F3N19O25P3S3
Molecular Weight1715.73 g/mol
Exact Mass1713.23
IUPAC Name[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
SMILESCC(O)C(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(c1nn[nH]n1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27ClN5O9PS.C17H22ClF3N5O8PS.C17H23ClN9O8PS/c1-8(25)17(34(28,29)30)35(31,32)6-10-12(26)13(27)16(33-10)24-7-20-11-14(21-9-4-2-3-5-9)22-18(19)23-15(11)24;18-16-24-12(23-7-3-1-2-4-7)9-13(25-16)26(6-22-9)14-11(28)10(27)8(34-14)5-36(32,33)15(17(19,20)21)35(29,30)31;18-17-21-12(20-7-3-1-2-4-7)9-14(22-17)27(6-19-9)15-11(29)10(28)8(35-15)5-37(33,34)16(36(30,31)32)13-23-25-26-24-13/h7-10,12-13,16-17,25-27H,2-6H2,1H3,(H,21,22,23)(H2,28,29,30);6-8,10-11,14-15,27-28H,1-5H2,(H,23,24,25)(H2,29,30,31);6-8,10-11,15-16,28-29H,1-5H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t8?,10-,12-,13-,16-,17?;8-,10-,11-,14-,15?;8-,10-,11-,15-,16?/m111/s1
InChIKeyOAPVNCPNTCHVPV-JSSFEAPZSA-N
XLogP-0.06
TPSA665.66 Ų
H-Bond Donors17
H-Bond Acceptors37
Rotatable Bonds23
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001715.73
LogP ≤ 5-0.06
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?
The IUPAC name of [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (CID 159938949) is [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid.
What is the SMILES notation for [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?
The canonical SMILES for [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is CC(O)C(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(c1nn[nH]n1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?
The InChIKey is OAPVNCPNTCHVPV-JSSFEAPZSA-N. The full InChI is InChI=1S/C18H27ClN5O9PS.C17H22ClF3N5O8PS.C17H23ClN9O8PS/c1-8(25)17(34(28,29)30)35(31,32)6-10-12(26)13(27)16(33-10)24-7-20-11-14(21-9-4-2-3-5-9)22-18(19)23-15(11)24;18-16-24-12(23-7-3-1-2-4-7)9-13(25-16)26(6-22-9)14-11(28)10(27)8(34-14)5-36(32,33)15(17(19,20)21)35(29,30)31;18-17-21-12(20-7-3-1-2-4-7)9-14(22-17)27(6-19-9)15-11(29)10(28)8(35-15)5-37(33,34)16(36(30,31)32)13-23-25-26-24-13/h7-10,12-13,16-17,25-27H,2-6H2,1H3,(H,21,22,23)(H2,28,29,30);6-8,10-11,14-15,27-28H,1-5H2,(H,23,24,25)(H2,29,30,31);6-8,10-11,15-16,28-29H,1-5H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t8?,10-,12-,13-,16-,17?;8-,10-,11-,14-,15?;8-,10-,11-,15-,16?/m111/s1.
What are the key properties of [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?
[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid has a molecular weight of 1715.73 g/mol, XLogP of -0.06, 23 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is sourced from PubChem (CID 159938949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).