1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

C48H53Cl4F5N6O19P2 — CID 160538568

About 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 160538568) has the molecular formula C48H53Cl4F5N6O19P2 and a molecular weight of 1316.72 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 160538568
• Molecular Formula: C48H53Cl4F5N6O19P2
• Molecular Weight: 1316.72 g/mol
• Exact Mass: 1314.15
• IUPAC Name: 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(Cl)(Cl)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(Cl)Cl)c(=O)[nH]1
• InChI: InChI=1S/C21H26Cl2N3O9P.C18H17F5NO5P.C9H10Cl2N2O5/c1-12(2)33-18(29)13(3)25-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)26-10-9-16(27)24-20(26)30;1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23;10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,25,31)(H,24,27,30);4-10H,1-3H3,(H,24,26);1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t13-,15+,17+,19+,36?;10-,30?;4-,6-,7-/m001/s1
• InChIKey: QWLZNRKJGIKNPL-VMKIRZEDSA-N
• XLogP: 5.94
• TPSA: 336.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1316.72
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 160538568) is 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(Cl)(Cl)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(Cl)Cl)c(=O)[nH]1.

What is the InChIKey of 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QWLZNRKJGIKNPL-VMKIRZEDSA-N. The full InChI is InChI=1S/C21H26Cl2N3O9P.C18H17F5NO5P.C9H10Cl2N2O5/c1-12(2)33-18(29)13(3)25-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)26-10-9-16(27)24-20(26)30;1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23;10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,25,31)(H,24,27,30);4-10H,1-3H3,(H,24,26);1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t13-,15+,17+,19+,36?;10-,30?;4-,6-,7-/m001/s1.

What are the key properties of 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?

1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1316.72 g/mol, XLogP of 5.94, 20 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 160538568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).