cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate

C62H85N4O27P3 — CID 162006457

About cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate

cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate (PubChem CID 162006457) has the molecular formula C62H85N4O27P3 and a molecular weight of 1411.28 g/mol. Its IUPAC name is cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate.

Molecular Properties

• Compound Name: cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
• PubChem CID: 162006457
• Molecular Formula: C62H85N4O27P3
• Molecular Weight: 1411.28 g/mol
• Exact Mass: 1410.46
• IUPAC Name: cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
• SMILES: C#C[C@]1(C)[C@@H]2OP(=O)(OCCCC(=O)OC3CCCC3)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.C#C[C@]1(C)[C@@H]2O[P@@](=O)(OCCCCC(=O)OC(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.CC(C)OC(=O)CCCCO[P@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1
• InChI: InChI=1S/C22H28NO9P.C21H28NO9P.C19H29N2O9P/c1-3-22(2)20-17(31-21(22)23-11-10-15(24)13-18(23)25)14-29-33(27,32-20)28-12-6-9-19(26)30-16-7-4-5-8-16;1-5-21(4)19-16(30-20(21)22-10-9-15(23)12-17(22)24)13-28-32(26,31-19)27-11-7-6-8-18(25)29-14(2)3;1-12(2)28-16(24)6-4-5-9-26-31(25)27-11-14-17(30-31)19(3,20)18(29-14)21-8-7-13(22)10-15(21)23/h1,10-11,16-17,20-21H,4-9,12-14H2,2H3;1,9-10,14,16,19-20H,6-8,11-13H2,2-4H3;7-8,12,14,17-18H,4-6,9-11,20H2,1-3H3/t17-,20-,21-,22-,33?;16-,19-,20-,21-,32+;14-,17-,18-,19-,31-/m111/s1
• InChIKey: YSWYXMSDZSQCFP-CKYMCQIGSA-N
• XLogP: 6.21
• TPSA: 379.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.28
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate?

The IUPAC name of cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate (CID 162006457) is cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate.

What is the SMILES notation for cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate?

The canonical SMILES for cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate is C#C[C@]1(C)[C@@H]2OP(=O)(OCCCC(=O)OC3CCCC3)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.C#C[C@]1(C)[C@@H]2O[P@@](=O)(OCCCCC(=O)OC(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.CC(C)OC(=O)CCCCO[P@]1(=O)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(N)[C@@H]2O1.

What is the InChIKey of cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate?

The InChIKey is YSWYXMSDZSQCFP-CKYMCQIGSA-N. The full InChI is InChI=1S/C22H28NO9P.C21H28NO9P.C19H29N2O9P/c1-3-22(2)20-17(31-21(22)23-11-10-15(24)13-18(23)25)14-29-33(27,32-20)28-12-6-9-19(26)30-16-7-4-5-8-16;1-5-21(4)19-16(30-20(21)22-10-9-15(23)12-17(22)24)13-28-32(26,31-19)27-11-7-6-8-18(25)29-14(2)3;1-12(2)28-16(24)6-4-5-9-26-31(25)27-11-14-17(30-31)19(3,20)18(29-14)21-8-7-13(22)10-15(21)23/h1,10-11,16-17,20-21H,4-9,12-14H2,2H3;1,9-10,14,16,19-20H,6-8,11-13H2,2-4H3;7-8,12,14,17-18H,4-6,9-11,20H2,1-3H3/t17-,20-,21-,22-,33?;16-,19-,20-,21-,32+;14-,17-,18-,19-,31-/m111/s1.

What are the key properties of cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate?

cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate has a molecular weight of 1411.28 g/mol, XLogP of 6.21, 23 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxo-1-pyridinyl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate;propan-2-yl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate is sourced from PubChem (CID 162006457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).