[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate

C20H32N2O18P2S-2 — CID 90861034

About [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate

[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate (PubChem CID 90861034) has the molecular formula C20H32N2O18P2S-2 and a molecular weight of 682.49 g/mol. Its IUPAC name is [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate
• PubChem CID: 90861034
• Molecular Formula: C20H32N2O18P2S-2
• Molecular Weight: 682.49 g/mol
• Exact Mass: 682.09
• IUPAC Name: [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate
• SMILES: COCCOCCSCC1O[C@H](OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H34N2O18P2S/c1-34-4-5-35-6-7-43-9-11-14(25)15(26)17(28)19(38-11)39-42(32,33)40-41(30,31)36-8-10-13(24)16(27)18(37-10)22-3-2-12(23)21-20(22)29/h2-3,10-11,13-19,24-28H,4-9H2,1H3,(H,30,31)(H,32,33)(H,21,23,29)/p-2/t10?,11?,13-,14+,15+,16-,17?,18?,19-/m1/s1
• InChIKey: HMFNIQJKQQYIPJ-LMOIJWHWSA-L
• XLogP: -4.65
• TPSA: 300.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.49
LogP ≤ 5	-4.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate?

The IUPAC name of [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate (CID 90861034) is [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate.

What is the SMILES notation for [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate?

The canonical SMILES for [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate is COCCOCCSCC1O[C@H](OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate?

The InChIKey is HMFNIQJKQQYIPJ-LMOIJWHWSA-L. The full InChI is InChI=1S/C20H34N2O18P2S/c1-34-4-5-35-6-7-43-9-11-14(25)15(26)17(28)19(38-11)39-42(32,33)40-41(30,31)36-8-10-13(24)16(27)18(37-10)22-3-2-12(23)21-20(22)29/h2-3,10-11,13-19,24-28H,4-9H2,1H3,(H,30,31)(H,32,33)(H,21,23,29)/p-2/t10?,11?,13-,14+,15+,16-,17?,18?,19-/m1/s1.

What are the key properties of [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate?

[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate has a molecular weight of 682.49 g/mol, XLogP of -4.65, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl] phosphate is sourced from PubChem (CID 90861034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).