[2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid

C57H84Cl3N16O25P3S3 — CID 165049619

About [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid

[2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid (PubChem CID 165049619) has the molecular formula C57H84Cl3N16O25P3S3 and a molecular weight of 1688.87 g/mol. Its IUPAC name is [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid.

Molecular Properties

• Compound Name: [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid
• PubChem CID: 165049619
• Molecular Formula: C57H84Cl3N16O25P3S3
• Molecular Weight: 1688.87 g/mol
• Exact Mass: 1686.32
• IUPAC Name: [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid
• SMILES: CC(=O)NCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(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(CC1CC1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H29ClN5O8PS.C19H28ClN6O9PS.C18H27ClN5O8PS/c21-20-24-17(23-11-3-1-2-4-11)14-18(25-20)26(9-22-14)19-16(28)15(27)12(34-19)8-36(32,33)13(35(29,30)31)7-10-5-6-10;1-9(27)21-6-12(36(30,31)32)37(33,34)7-11-14(28)15(29)18(35-11)26-8-22-13-16(23-10-4-2-3-5-10)24-19(20)25-17(13)26;1-18(2,33(27,28)29)34(30,31)7-10-12(25)13(26)16(32-10)24-8-20-11-14(21-9-5-3-4-6-9)22-17(19)23-15(11)24/h9-13,15-16,19,27-28H,1-8H2,(H,23,24,25)(H2,29,30,31);8,10-12,14-15,18,28-29H,2-7H2,1H3,(H,21,27)(H,23,24,25)(H2,30,31,32);8-10,12-13,16,25-26H,3-7H2,1-2H3,(H,21,22,23)(H2,27,28,29)/t12-,13?,15-,16-,19-;11-,12?,14-,15-,18-;10-,12-,13-,16-/m111/s1
• InChIKey: PLLSOZRWPQYLDF-TVEHPJHMSA-N
• XLogP: 1.46
• TPSA: 620.07 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.87
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid?

The IUPAC name of [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid (CID 165049619) is [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid.

What is the SMILES notation for [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid?

The canonical SMILES for [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid is CC(=O)NCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.CC(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(CC1CC1)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 [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid?

The InChIKey is PLLSOZRWPQYLDF-TVEHPJHMSA-N. The full InChI is InChI=1S/C20H29ClN5O8PS.C19H28ClN6O9PS.C18H27ClN5O8PS/c21-20-24-17(23-11-3-1-2-4-11)14-18(25-20)26(9-22-14)19-16(28)15(27)12(34-19)8-36(32,33)13(35(29,30)31)7-10-5-6-10;1-9(27)21-6-12(36(30,31)32)37(33,34)7-11-14(28)15(29)18(35-11)26-8-22-13-16(23-10-4-2-3-5-10)24-19(20)25-17(13)26;1-18(2,33(27,28)29)34(30,31)7-10-12(25)13(26)16(32-10)24-8-20-11-14(21-9-5-3-4-6-9)22-17(19)23-15(11)24/h9-13,15-16,19,27-28H,1-8H2,(H,23,24,25)(H2,29,30,31);8,10-12,14-15,18,28-29H,2-7H2,1H3,(H,21,27)(H,23,24,25)(H2,30,31,32);8-10,12-13,16,25-26H,3-7H2,1-2H3,(H,21,22,23)(H2,27,28,29)/t12-,13?,15-,16-,19-;11-,12?,14-,15-,18-;10-,12-,13-,16-/m111/s1.

What are the key properties of [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid?

[2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid has a molecular weight of 1688.87 g/mol, XLogP of 1.46, 25 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetamido-1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]phosphonic acid;[1-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-cyclopropylethyl]phosphonic acid;2-[[(2S,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propan-2-ylphosphonic acid is sourced from PubChem (CID 165049619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).