[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C26H41N5O15P2 — CID 118682777

About [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 118682777) has the molecular formula C26H41N5O15P2 and a molecular weight of 725.58 g/mol. Its IUPAC name is [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 118682777
• Molecular Formula: C26H41N5O15P2
• Molecular Weight: 725.58 g/mol
• Exact Mass: 725.21
• IUPAC Name: [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: Cc1cn(C2CC(O)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OCCCCCCN)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H41N5O15P2/c1-15-11-30(25(35)28-23(15)33)21-9-17(32)19(44-21)13-43-48(39,40)46-18-10-22(31-12-16(2)24(34)29-26(31)36)45-20(18)14-42-47(37,38)41-8-6-4-3-5-7-27/h11-12,17-22,32H,3-10,13-14,27H2,1-2H3,(H,37,38)(H,39,40)(H,28,33,35)(H,29,34,36)
• InChIKey: LIKYENBALASXHB-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 285.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.58
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	6
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 [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 118682777) is [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is Cc1cn(C2CC(O)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OCCCCCCN)O2)c(=O)[nH]c1=O.

What is the InChIKey of [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is LIKYENBALASXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O15P2/c1-15-11-30(25(35)28-23(15)33)21-9-17(32)19(44-21)13-43-48(39,40)46-18-10-22(31-12-16(2)24(34)29-26(31)36)45-20(18)14-42-47(37,38)41-8-6-4-3-5-7-27/h11-12,17-22,32H,3-10,13-14,27H2,1-2H3,(H,37,38)(H,39,40)(H,28,33,35)(H,29,34,36).

What are the key properties of [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

[2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 725.58 g/mol, XLogP of -0.21, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-aminohexoxy(hydroxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 118682777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).