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

C21H31N4O16PS-2 — CID 59148841

About 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

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 (PubChem CID 59148841) has the molecular formula C21H31N4O16PS-2 and a molecular weight of 658.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59148841
• Molecular Formula: C21H31N4O16PS-2
• Molecular Weight: 658.53 g/mol
• Exact Mass: 658.12
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C21H33N4O16PS/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/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)/p-2/t8?,9-,10?,13?,14-,15?,16?,17?,18?,21?/m1/s1
• InChIKey: DQENCJBSGXLXMP-KJCROHGJSA-L
• XLogP: -6.90
• TPSA: 328.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.53
LogP ≤ 5	-6.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 59148841) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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.

What is the InChIKey of 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?

The InChIKey is DQENCJBSGXLXMP-KJCROHGJSA-L. The full InChI is InChI=1S/C21H33N4O16PS/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/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)/p-2/t8?,9-,10?,13?,14-,15?,16?,17?,18?,21?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 658.53 g/mol, XLogP of -6.90, 13 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59148841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).