methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C18H26N5O11PS — CID 118639422

About methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 118639422) has the molecular formula C18H26N5O11PS and a molecular weight of 551.47 g/mol. Its IUPAC name is methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 118639422
• Molecular Formula: C18H26N5O11PS
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.11
• IUPAC Name: methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)SC[C@@H]1NC(=O)NC1=O
• InChI: InChI=1S/C18H26N5O11PS/c1-8(14(27)32-3)22-35(31,36-7-9-13(26)21-16(28)19-9)33-6-10-12(25)18(2,30)15(34-10)23-5-4-11(24)20-17(23)29/h4-5,8-10,12,15,25,30H,6-7H2,1-3H3,(H,22,31)(H,20,24,29)(H2,19,21,26,28)/t8-,9+,10-,12-,15-,18-,35-/m1/s1
• InChIKey: QYASRCZZATZFHP-ROYJXMHGSA-N
• XLogP: -2.24
• TPSA: 227.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 118639422) is methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)SC[C@@H]1NC(=O)NC1=O.

What is the InChIKey of methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is QYASRCZZATZFHP-ROYJXMHGSA-N. The full InChI is InChI=1S/C18H26N5O11PS/c1-8(14(27)32-3)22-35(31,36-7-9-13(26)21-16(28)19-9)33-6-10-12(25)18(2,30)15(34-10)23-5-4-11(24)20-17(23)29/h4-5,8-10,12,15,25,30H,6-7H2,1-3H3,(H,22,31)(H,20,24,29)(H2,19,21,26,28)/t8-,9+,10-,12-,15-,18-,35-/m1/s1.

What are the key properties of methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 551.47 g/mol, XLogP of -2.24, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 118639422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).