[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane

C29H57N4O10PS — CID 144532379

About [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane

[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane (PubChem CID 144532379) has the molecular formula C29H57N4O10PS and a molecular weight of 684.83 g/mol. Its IUPAC name is [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane.

Molecular Properties

• Compound Name: [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane
• PubChem CID: 144532379
• Molecular Formula: C29H57N4O10PS
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.35
• IUPAC Name: [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane
• SMILES: CC.CC.CCCCCCCC.CNCCC(=O)OCC(=O)OCOP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(C)C1S
• InChI: InChI=1S/C17H27N4O10PS.C8H18.2C2H6/c1-10-15(33)11(31-16(10)21-6-4-12(18)20-17(21)24)7-29-32(25,26)30-9-28-14(23)8-27-13(22)3-5-19-2;1-3-5-7-8-6-4-2;2*1-2/h4,6,10-11,15-16,19,33H,3,5,7-9H2,1-2H3,(H,25,26)(H2,18,20,24);3-8H2,1-2H3;2*1-2H3
• InChIKey: WGGDRRMTMRLERB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 190.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane?

The IUPAC name of [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane (CID 144532379) is [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane.

What is the SMILES notation for [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane?

The canonical SMILES for [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane is CC.CC.CCCCCCCC.CNCCC(=O)OCC(=O)OCOP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(C)C1S.

What is the InChIKey of [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane?

The InChIKey is WGGDRRMTMRLERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N4O10PS.C8H18.2C2H6/c1-10-15(33)11(31-16(10)21-6-4-12(18)20-17(21)24)7-29-32(25,26)30-9-28-14(23)8-27-13(22)3-5-19-2;1-3-5-7-8-6-4-2;2*1-2/h4,6,10-11,15-16,19,33H,3,5,7-9H2,1-2H3,(H,25,26)(H2,18,20,24);3-8H2,1-2H3;2*1-2H3.

What are the key properties of [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane?

[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane has a molecular weight of 684.83 g/mol, XLogP of 4.86, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(methylamino)propanoate;ethane;octane is sourced from PubChem (CID 144532379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).