disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane

C52H111N4Na2O16PS4 — CID 162104699

About disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane

disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane (PubChem CID 162104699) has the molecular formula C52H111N4Na2O16PS4 and a molecular weight of 1253.69 g/mol. Its IUPAC name is disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane.

Molecular Properties

• Compound Name: disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane
• PubChem CID: 162104699
• Molecular Formula: C52H111N4Na2O16PS4
• Molecular Weight: 1253.69 g/mol
• Exact Mass: 1252.64
• IUPAC Name: disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane
• SMILES: CC.CC.CC.CCC.CCCC.CCCC.CCCSCC.CCCSCC.CCSCC.CSCC(=O)NC1C(O)CC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)[O-])OC1[C@H](O)[C@H](O)CO.[Na+].[Na+]
• InChI: InChI=1S/C21H33N4O16PS.2C5H12S.C4H10S.2C4H10.C3H8.3C2H6.2Na/c1-43-7-12(29)24-13-8(27)4-21(19(33)34,40-17(13)14(30)9(28)5-26)41-42(36,37)38-6-10-15(31)16(32)18(39-10)25-3-2-11(22)23-20(25)35;2*1-3-5-6-4-2;1-3-5-4-2;2*1-3-4-2;1-3-2;3*1-2;;/h2-3,8-10,13-18,26-28,30-32H,4-7H2,1H3,(H,24,29)(H,33,34)(H,36,37)(H2,22,23,35);2*3-5H2,1-2H3;3-4H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;3*1-2H3;;/q;;;;;;;;;;2*+1/p-2/t8?,9-,10?,13?,14-,15?,16?,17?,18?,21?;;;;;;;;;;;/m1.........../s1
• InChIKey: JZMFVSOULVZCCJ-QULNQRBOSA-L
• XLogP: 1.28
• TPSA: 328.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.69
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane?

The IUPAC name of disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane (CID 162104699) is disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane.

What is the SMILES notation for disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane?

The canonical SMILES for disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane is CC.CC.CC.CCC.CCCC.CCCC.CCCSCC.CCCSCC.CCSCC.CSCC(=O)NC1C(O)CC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)[O-])OC1[C@H](O)[C@H](O)CO.[Na+].[Na+].

What is the InChIKey of disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane?

The InChIKey is JZMFVSOULVZCCJ-QULNQRBOSA-L. The full InChI is InChI=1S/C21H33N4O16PS.2C5H12S.C4H10S.2C4H10.C3H8.3C2H6.2Na/c1-43-7-12(29)24-13-8(27)4-21(19(33)34,40-17(13)14(30)9(28)5-26)41-42(36,37)38-6-10-15(31)16(32)18(39-10)25-3-2-11(22)23-20(25)35;2*1-3-5-6-4-2;1-3-5-4-2;2*1-3-4-2;1-3-2;3*1-2;;/h2-3,8-10,13-18,26-28,30-32H,4-7H2,1H3,(H,24,29)(H,33,34)(H,36,37)(H2,22,23,35);2*3-5H2,1-2H3;3-4H2,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;3*1-2H3;;/q;;;;;;;;;;2*+1/p-2/t8?,9-,10?,13?,14-,15?,16?,17?,18?,21?;;;;;;;;;;;/m1.........../s1.

What are the key properties of disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane?

disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane has a molecular weight of 1253.69 g/mol, XLogP of 1.28, 23 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-hydroxy-5-[(2-methylsulfanylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;butane;ethane;ethylsulfanylethane;bis(1-ethylsulfanylpropane);propane is sourced from PubChem (CID 162104699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).