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

C21H31N4O11PS — CID 159142984

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

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate (PubChem CID 159142984) has the molecular formula C21H31N4O11PS and a molecular weight of 578.54 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate
• PubChem CID: 159142984
• Molecular Formula: C21H31N4O11PS
• Molecular Weight: 578.54 g/mol
• Exact Mass: 578.14
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]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)SCC1CC(=O)NC1=O
• InChI: InChI=1S/C21H31N4O11PS/c1-10(2)35-18(30)11(3)24-37(33,38-9-12-7-15(27)22-17(12)29)34-8-13-16(28)21(4,32)19(36-13)25-6-5-14(26)23-20(25)31/h5-6,10-13,16,19,28,32H,7-9H2,1-4H3,(H,24,33)(H,22,27,29)(H,23,26,31)/t11-,12?,13-,16-,19-,21-,37-/m1/s1
• InChIKey: VDPLXXXWEXPAHE-MJDRIXGXSA-N
• XLogP: -1.00
• TPSA: 215.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate (CID 159142984) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]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)SCC1CC(=O)NC1=O.

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

The InChIKey is VDPLXXXWEXPAHE-MJDRIXGXSA-N. The full InChI is InChI=1S/C21H31N4O11PS/c1-10(2)35-18(30)11(3)24-37(33,38-9-12-7-15(27)22-17(12)29)34-8-13-16(28)21(4,32)19(36-13)25-6-5-14(26)23-20(25)31/h5-6,10-13,16,19,28,32H,7-9H2,1-4H3,(H,24,33)(H,22,27,29)(H,23,26,31)/t11-,12?,13-,16-,19-,21-,37-/m1/s1.

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

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate has a molecular weight of 578.54 g/mol, XLogP of -1.00, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 159142984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).