N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide

C16H26N3O5PS — CID 122592739

About N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide

N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide (PubChem CID 122592739) has the molecular formula C16H26N3O5PS and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide
• PubChem CID: 122592739
• Molecular Formula: C16H26N3O5PS
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.13
• IUPAC Name: N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide
• SMILES: C=P(C)(C)CCC1O[C@@H](n2cc(CNC(C)=O)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H26N3O5PS/c1-9(20)17-7-10-8-19(16(26)18-14(10)23)15-13(22)12(21)11(24-15)5-6-25(2,3)4/h8,11-13,15,21-22H,2,5-7H2,1,3-4H3,(H,17,20)(H,18,23,26)/t11?,12-,13-,15-/m1/s1
• InChIKey: ROZKUEBMNMUEBT-MXCDMODRSA-N
• XLogP: 0.26
• TPSA: 116.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide (CID 122592739) is N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide is C=P(C)(C)CCC1O[C@@H](n2cc(CNC(C)=O)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide?

The InChIKey is ROZKUEBMNMUEBT-MXCDMODRSA-N. The full InChI is InChI=1S/C16H26N3O5PS/c1-9(20)17-7-10-8-19(16(26)18-14(10)23)15-13(22)12(21)11(24-15)5-6-25(2,3)4/h8,11-13,15,21-22H,2,5-7H2,1,3-4H3,(H,17,20)(H,18,23,26)/t11?,12-,13-,15-/m1/s1.

What are the key properties of N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide?

N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide has a molecular weight of 403.44 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide is sourced from PubChem (CID 122592739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).