1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C73H100ClN8O27P3S3 — CID 158956563

About 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 158956563) has the molecular formula C73H100ClN8O27P3S3 and a molecular weight of 1746.21 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 158956563
• Molecular Formula: C73H100ClN8O27P3S3
• Molecular Weight: 1746.21 g/mol
• Exact Mass: 1744.48
• IUPAC Name: 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=S)(Cl)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@@](=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)CC1=O.Cn1ccnc1
• InChI: InChI=1S/2C23H31N2O9PS.C12H17ClNO3PS.C11H15NO6.C4H6N2/c2*1-14(2)32-21(29)15(3)24-35(36,34-17-8-6-5-7-9-17)31-13-18-20(28)23(4,30)22(33-18)25-11-10-16(26)12-19(25)27;1-9(2)16-12(15)10(3)14-18(13,19)17-11-7-5-4-6-8-11;1-11(17)9(16)7(5-13)18-10(11)12-3-2-6(14)4-8(12)15;1-6-3-2-5-4-6/h2*5-11,14-15,18,20,22,28,30H,12-13H2,1-4H3,(H,24,36);4-10H,1-3H3,(H,14,19);2-3,7,9-10,13,16-17H,4-5H2,1H3;2-4H,1H3/t15-,18+,20+,22+,23+,35+;15-,18+,20+,22+,23+,35-;10-,18?;7-,9-,10-,11-;/m0001./s1
• InChIKey: JMBPTAPLYPHSBU-XJCLXFJHSA-N
• XLogP: 4.79
• TPSA: 460.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.21
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 158956563) is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=S)(Cl)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@@](=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=S)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)CC1=O.Cn1ccnc1.

What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is JMBPTAPLYPHSBU-XJCLXFJHSA-N. The full InChI is InChI=1S/2C23H31N2O9PS.C12H17ClNO3PS.C11H15NO6.C4H6N2/c2*1-14(2)32-21(29)15(3)24-35(36,34-17-8-6-5-7-9-17)31-13-18-20(28)23(4,30)22(33-18)25-11-10-16(26)12-19(25)27;1-9(2)16-12(15)10(3)14-18(13,19)17-11-7-5-4-6-8-11;1-11(17)9(16)7(5-13)18-10(11)12-3-2-6(14)4-8(12)15;1-6-3-2-5-4-6/h2*5-11,14-15,18,20,22,28,30H,12-13H2,1-4H3,(H,24,36);4-10H,1-3H3,(H,14,19);2-3,7,9-10,13,16-17H,4-5H2,1H3;2-4H,1H3/t15-,18+,20+,22+,23+,35+;15-,18+,20+,22+,23+,35-;10-,18?;7-,9-,10-,11-;/m0001./s1.

What are the key properties of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 1746.21 g/mol, XLogP of 4.79, 28 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 158956563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).