[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C21H36N4O17P2 — CID 88575452

About [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 88575452) has the molecular formula C21H36N4O17P2 and a molecular weight of 678.48 g/mol. Its IUPAC name is [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 88575452
• Molecular Formula: C21H36N4O17P2
• Molecular Weight: 678.48 g/mol
• Exact Mass: 678.16
• IUPAC Name: [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CNCCCCC(=O)NC1[C@@H](OP(=O)(O)OP(=O)(O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H36N4O17P2/c1-22-6-3-2-4-12(27)23-14-17(31)15(29)10(8-26)40-20(14)41-44(36,37)42-43(34,35)38-9-11-16(30)18(32)19(39-11)25-7-5-13(28)24-21(25)33/h5,7,10-11,14-20,22,26,29-32H,2-4,6,8-9H2,1H3,(H,23,27)(H,34,35)(H,36,37)(H,24,28,33)/t10?,11?,14?,15-,16?,17+,18?,19?,20+/m0/s1
• InChIKey: FERYNCQHUXGKMM-XTSDYAQRSA-N
• XLogP: -4.28
• TPSA: 317.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.48
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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 [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 88575452) is [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CNCCCCC(=O)NC1[C@@H](OP(=O)(O)OP(=O)(O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is FERYNCQHUXGKMM-XTSDYAQRSA-N. The full InChI is InChI=1S/C21H36N4O17P2/c1-22-6-3-2-4-12(27)23-14-17(31)15(29)10(8-26)40-20(14)41-44(36,37)42-43(34,35)38-9-11-16(30)18(32)19(39-11)25-7-5-13(28)24-21(25)33/h5,7,10-11,14-20,22,26,29-32H,2-4,6,8-9H2,1H3,(H,23,27)(H,34,35)(H,36,37)(H,24,28,33)/t10?,11?,14?,15-,16?,17+,18?,19?,20+/m0/s1.

What are the key properties of [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 678.48 g/mol, XLogP of -4.28, 15 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[5-(methylamino)pentanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 88575452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).