[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

C17H28F3N3O18P2 — CID 175173534

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide (PubChem CID 175173534) has the molecular formula C17H28F3N3O18P2 and a molecular weight of 681.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
• PubChem CID: 175173534
• Molecular Formula: C17H28F3N3O18P2
• Molecular Weight: 681.36 g/mol
• Exact Mass: 681.08
• IUPAC Name: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
• SMILES: O=C(NCC(O)C(O)C(O)C(O)CO)C(F)(F)F.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C9H14N2O12P2.C8H14F3NO6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;9-8(10,11)7(18)12-1-3(14)5(16)6(17)4(15)2-13/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);3-6,13-17H,1-2H2,(H,12,18)/t4-,6-,7-,8-;/m1./s1
• InChIKey: ZJLDKMOXQKFWFO-IAIGYFSYSA-N
• XLogP: -5.52
• TPSA: 348.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.36
LogP ≤ 5	-5.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide?

The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide (CID 175173534) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide is O=C(NCC(O)C(O)C(O)C(O)CO)C(F)(F)F.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide?

The InChIKey is ZJLDKMOXQKFWFO-IAIGYFSYSA-N. The full InChI is InChI=1S/C9H14N2O12P2.C8H14F3NO6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;9-8(10,11)7(18)12-1-3(14)5(16)6(17)4(15)2-13/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);3-6,13-17H,1-2H2,(H,12,18)/t4-,6-,7-,8-;/m1./s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide?

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide has a molecular weight of 681.36 g/mol, XLogP of -5.52, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide is sourced from PubChem (CID 175173534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).