propan-2-yl (2S)-2-[[[(4S)-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

C20H30N5O11PS — CID 90383032

About propan-2-yl (2S)-2-[[[(4S)-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

propan-2-yl (2S)-2-[[[(4S)-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 90383032) has the molecular formula C20H30N5O11PS and a molecular weight of 579.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(4S)-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: propan-2-yl (2S)-2-[[[(4S)-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: 90383032
• Molecular Formula: C20H30N5O11PS
• Molecular Weight: 579.52 g/mol
• Exact Mass: 579.14
• IUPAC Name: propan-2-yl (2S)-2-[[[(4S)-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: CC(C)OC(=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/C20H30N5O11PS/c1-9(2)35-16(29)10(3)24-37(33,38-8-11-15(28)23-18(30)21-11)34-7-12-14(27)20(4,32)17(36-12)25-6-5-13(26)22-19(25)31/h5-6,9-12,14,17,27,32H,7-8H2,1-4H3,(H,24,33)(H,22,26,31)(H2,21,23,28,30)/t10-,11+,12+,14+,17+,20+,37-/m0/s1
• InChIKey: ZZLROGZZMMOFPW-MAKWKGQKSA-N
• XLogP: -1.46
• TPSA: 227.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	-1.46
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 propan-2-yl (2S)-2-[[[(4S)-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 propan-2-yl (2S)-2-[[[(4S)-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 90383032) is propan-2-yl (2S)-2-[[[(4S)-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 propan-2-yl (2S)-2-[[[(4S)-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 propan-2-yl (2S)-2-[[[(4S)-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 CC(C)OC(=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 propan-2-yl (2S)-2-[[[(4S)-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 ZZLROGZZMMOFPW-MAKWKGQKSA-N. The full InChI is InChI=1S/C20H30N5O11PS/c1-9(2)35-16(29)10(3)24-37(33,38-8-11-15(28)23-18(30)21-11)34-7-12-14(27)20(4,32)17(36-12)25-6-5-13(26)22-19(25)31/h5-6,9-12,14,17,27,32H,7-8H2,1-4H3,(H,24,33)(H,22,26,31)(H2,21,23,28,30)/t10-,11+,12+,14+,17+,20+,37-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(4S)-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?

propan-2-yl (2S)-2-[[[(4S)-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 579.52 g/mol, XLogP of -1.46, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(4S)-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 90383032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).