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

C23H40N2O17P2 — CID 24808069

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

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-octoxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 24808069) has the molecular formula C23H40N2O17P2 and a molecular weight of 678.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-octoxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-octoxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 24808069
• Molecular Formula: C23H40N2O17P2
• Molecular Weight: 678.52 g/mol
• Exact Mass: 678.18
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-octoxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CCCCCCCCO[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C23H40N2O17P2/c1-2-3-4-5-6-7-10-37-20-17(29)13(11-26)40-22(19(20)31)41-44(35,36)42-43(33,34)38-12-14-16(28)18(30)21(39-14)25-9-8-15(27)24-23(25)32/h8-9,13-14,16-22,26,28-31H,2-7,10-12H2,1H3,(H,33,34)(H,35,36)(H,24,27,32)/t13-,14-,16-,17-,18-,19-,20+,21-,22-/m1/s1
• InChIKey: SKSBZIBXUQRGAU-HBQKCYLASA-N
• XLogP: -1.41
• TPSA: 285.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.52
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-octoxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 24808069) is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-octoxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-octoxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CCCCCCCCO[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O.

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

The InChIKey is SKSBZIBXUQRGAU-HBQKCYLASA-N. The full InChI is InChI=1S/C23H40N2O17P2/c1-2-3-4-5-6-7-10-37-20-17(29)13(11-26)40-22(19(20)31)41-44(35,36)42-43(33,34)38-12-14-16(28)18(30)21(39-14)25-9-8-15(27)24-23(25)32/h8-9,13-14,16-22,26,28-31H,2-7,10-12H2,1H3,(H,33,34)(H,35,36)(H,24,27,32)/t13-,14-,16-,17-,18-,19-,20+,21-,22-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-octoxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 678.52 g/mol, XLogP of -1.41, 17 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-octoxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 24808069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).