1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C22H38N2O16P2S — CID 89226108

About 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 89226108) has the molecular formula C22H38N2O16P2S and a molecular weight of 680.56 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 89226108
• Molecular Formula: C22H38N2O16P2S
• Molecular Weight: 680.56 g/mol
• Exact Mass: 680.14
• IUPAC Name: 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COCCOCCSCC1O[C@H](OP(C)(=O)OP(C)(=O)OCC2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H38N2O16P2S/c1-34-6-7-35-8-9-43-11-13-16(27)17(28)19(30)21(38-13)39-42(3,33)40-41(2,32)36-10-12-15(26)18(29)20(37-12)24-5-4-14(25)23-22(24)31/h4-5,12-13,15-21,26-30H,6-11H2,1-3H3,(H,23,25,31)/t12?,13?,15-,16+,17+,18-,19?,20?,21-,41?,42?/m1/s1
• InChIKey: KNJBVAHCTFYFLN-WRAZWNCCSA-N
• XLogP: -1.94
• TPSA: 254.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.56
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 89226108) is 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is COCCOCCSCC1O[C@H](OP(C)(=O)OP(C)(=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 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is KNJBVAHCTFYFLN-WRAZWNCCSA-N. The full InChI is InChI=1S/C22H38N2O16P2S/c1-34-6-7-35-8-9-43-11-13-16(27)17(28)19(30)21(38-13)39-42(3,33)40-41(2,32)36-10-12-15(26)18(29)20(37-12)24-5-4-14(25)23-22(24)31/h4-5,12-13,15-21,26-30H,6-11H2,1-3H3,(H,23,25,31)/t12?,13?,15-,16+,17+,18-,19?,20?,21-,41?,42?/m1/s1.

What are the key properties of 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 680.56 g/mol, XLogP of -1.94, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-3,4-dihydroxy-5-[[methyl-[methyl-[(2R,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyethoxy)ethylsulfanylmethyl]oxan-2-yl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 89226108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).