[6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

C32H48N5O22P — CID 163044521

About [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

[6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (PubChem CID 163044521) has the molecular formula C32H48N5O22P and a molecular weight of 885.72 g/mol. Its IUPAC name is [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 163044521
• Molecular Formula: C32H48N5O22P
• Molecular Weight: 885.72 g/mol
• Exact Mass: 885.25
• IUPAC Name: [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• SMILES: Cc1cn(C2CC(OP(=O)(O)OCC3OC(OCC4OC(O)C(O)C(O)C4OCOCC4OC(n5ccc(N)nc5=O)CC4O)C(O)C(O)C3O)C(CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C32H48N5O22P/c1-12-6-37(32(48)35-28(12)45)21-5-14(15(7-38)55-21)59-60(49,50)54-10-17-22(40)23(41)26(44)30(58-17)52-9-18-27(24(42)25(43)29(46)57-18)53-11-51-8-16-13(39)4-20(56-16)36-3-2-19(33)34-31(36)47/h2-3,6,13-18,20-27,29-30,38-44,46H,4-5,7-11H2,1H3,(H,49,50)(H2,33,34,47)(H,35,45,48)
• InChIKey: IOWYOKWZQQTKBI-UHFFFAOYSA-N
• XLogP: -6.26
• TPSA: 397.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.72
LogP ≤ 5	-6.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (CID 163044521) is [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is Cc1cn(C2CC(OP(=O)(O)OCC3OC(OCC4OC(O)C(O)C(O)C4OCOCC4OC(n5ccc(N)nc5=O)CC4O)C(O)C(O)C3O)C(CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is IOWYOKWZQQTKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N5O22P/c1-12-6-37(32(48)35-28(12)45)21-5-14(15(7-38)55-21)59-60(49,50)54-10-17-22(40)23(41)26(44)30(58-17)52-9-18-27(24(42)25(43)29(46)57-18)53-11-51-8-16-13(39)4-20(56-16)36-3-2-19(33)34-31(36)47/h2-3,6,13-18,20-27,29-30,38-44,46H,4-5,7-11H2,1H3,(H,49,50)(H2,33,34,47)(H,35,45,48).

What are the key properties of [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

[6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 885.72 g/mol, XLogP of -6.26, 16 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxymethoxy]-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 163044521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).