[3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate

C20H22N4O11 — CID 23423402

IUPAC[3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3nccnc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H22N4O11/c1-8(25)31-7-12-14(32-9(2)26)15(33-10(3)27)16(34-11(4)28)19(35-12)24-17-13(21-5-6-22-17)18(29)23-20(24)30/h5-6,12,14-16,19H,7H2,1-4H3,(H,23,29,30)
InChIKeyYFHIJAZBPJARLJ-UHFFFAOYSA-N
MW494.41 g/mol
LogP-1.26
Rot. Bonds6

About [3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate (PubChem CID 23423402) has the molecular formula C20H22N4O11 and a molecular weight of 494.41 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate
PubChem CID23423402
Molecular FormulaC20H22N4O11
Molecular Weight494.41 g/mol
Exact Mass494.13
IUPAC Name[3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3nccnc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H22N4O11/c1-8(25)31-7-12-14(32-9(2)26)15(33-10(3)27)16(34-11(4)28)19(35-12)24-17-13(21-5-6-22-17)18(29)23-20(24)30/h5-6,12,14-16,19H,7H2,1-4H3,(H,23,29,30)
InChIKeyYFHIJAZBPJARLJ-UHFFFAOYSA-N
XLogP-1.26
TPSA195.07 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate
CID 118722526
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135462433
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate
CID 101083860
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 101083864
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
CID 124898576
[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate
CID 137003177
[(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137104215

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate (CID 23423402) is [3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3nccnc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is YFHIJAZBPJARLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O11/c1-8(25)31-7-12-14(32-9(2)26)15(33-10(3)27)16(34-11(4)28)19(35-12)24-17-13(21-5-6-22-17)18(29)23-20(24)30/h5-6,12,14-16,19H,7H2,1-4H3,(H,23,29,30).
What are the key properties of [3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 494.41 g/mol, XLogP of -1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 23423402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).