diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate

C25H39N4O15P — CID 46936013

About diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate

diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate (PubChem CID 46936013) has the molecular formula C25H39N4O15P and a molecular weight of 666.57 g/mol. Its IUPAC name is diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate
• PubChem CID: 46936013
• Molecular Formula: C25H39N4O15P
• Molecular Weight: 666.57 g/mol
• Exact Mass: 666.21
• IUPAC Name: diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate
• SMILES: CCOC(=O)C(COC(C)=O)(COP(=O)(NC(C)C(=O)OC)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](OC)[C@@H]1O)C(=O)OCC
• InChI: InChI=1S/C25H39N4O15P/c1-7-39-22(33)25(12-41-15(4)30,23(34)40-8-2)13-43-45(36,28-14(3)21(32)38-6)42-11-16-18(31)19(37-5)20(44-16)29-10-9-17(26)27-24(29)35/h9-10,14,16,18-20,31H,7-8,11-13H2,1-6H3,(H,28,36)(H2,26,27,35)/t14?,16-,18-,19-,20-,45?/m1/s1
• InChIKey: SLOQFILTRBMURY-SSTOCBSOSA-N
• XLogP: -0.93
• TPSA: 252.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.57
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate?

The IUPAC name of diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate (CID 46936013) is diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate.

What is the SMILES notation for diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate?

The canonical SMILES for diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate is CCOC(=O)C(COC(C)=O)(COP(=O)(NC(C)C(=O)OC)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](OC)[C@@H]1O)C(=O)OCC.

What is the InChIKey of diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate?

The InChIKey is SLOQFILTRBMURY-SSTOCBSOSA-N. The full InChI is InChI=1S/C25H39N4O15P/c1-7-39-22(33)25(12-41-15(4)30,23(34)40-8-2)13-43-45(36,28-14(3)21(32)38-6)42-11-16-18(31)19(37-5)20(44-16)29-10-9-17(26)27-24(29)35/h9-10,14,16,18-20,31H,7-8,11-13H2,1-6H3,(H,28,36)(H2,26,27,35)/t14?,16-,18-,19-,20-,45?/m1/s1.

What are the key properties of diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate?

diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate has a molecular weight of 666.57 g/mol, XLogP of -0.93, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-(acetyloxymethyl)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[(1-methoxy-1-oxopropan-2-yl)amino]phosphoryl]oxymethyl]propanedioate is sourced from PubChem (CID 46936013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).