[(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate

C21H27N3O10 — CID 171724826

IUPAC[(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(NOC(=O)C(C)C)nc2=O)C2OC(=O)C(=O)OC21
InChIInChI=1S/C21H27N3O10/c1-4-5-6-7-14(25)30-10-12-15-16(33-20(28)19(27)32-15)17(31-12)24-9-8-13(22-21(24)29)23-34-18(26)11(2)3/h8-9,11-12,15-17H,4-7,10H2,1-3H3,(H,22,23,29)/t12-,15?,16?,17-/m1/s1
InChIKeyXDKRKRHMIVIOKQ-BOSFTKNMSA-N
MW481.46 g/mol
LogP0.63
Rot. Bonds10

About [(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate

[(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate (PubChem CID 171724826) has the molecular formula C21H27N3O10 and a molecular weight of 481.46 g/mol. Its IUPAC name is [(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate.

Molecular Properties

Compound Name[(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate
PubChem CID171724826
Molecular FormulaC21H27N3O10
Molecular Weight481.46 g/mol
Exact Mass481.17
IUPAC Name[(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(NOC(=O)C(C)C)nc2=O)C2OC(=O)C(=O)OC21
InChIInChI=1S/C21H27N3O10/c1-4-5-6-7-14(25)30-10-12-15-16(33-20(28)19(27)32-15)17(31-12)24-9-8-13(22-21(24)29)23-34-18(26)11(2)3/h8-9,11-12,15-17H,4-7,10H2,1-3H3,(H,22,23,29)/t12-,15?,16?,17-/m1/s1
InChIKeyXDKRKRHMIVIOKQ-BOSFTKNMSA-N
XLogP0.63
TPSA161.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-[(3aR,4R,6R,6aR)-2-oxo-6-(propan-2-yloxymethoxycarbonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] 2-methylpropanoate
CID 167279428
[(5R,7R)-5-[4-[[(2R)-2-amino-3-methylbutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl benzoate
CID 171724854
[(4aR,5R,7R,7aR)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl (2S)-2-methylbutanoate
CID 166560371
[(4aR,5R,7R,7aR)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl (2R)-2-methylbutanoate
CID 166560290
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hexanoate
CID 167279284
[(4aR,5R,7R,7aR)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 167279291
[(1R,3R,3aR,11aR)-3-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl (2S)-2-amino-3-hydroxypropanoate
CID 171724847
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate
CID 171378308
[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate
CID 121439287
[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methoxybenzoate
CID 167279085
[[1-[(3aR,4R,6R,6aR)-2-oxo-6-(propan-2-yloxycarbonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2R,3R)-2-amino-3-hydroxybutanoate
CID 167279263
[[1-[(1R,3R,3aR,11aR)-1-(hydroxymethyl)-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-3-yl]-2-oxopyrimidin-4-yl]amino] (2R,3R)-2-amino-3-hydroxybutanoate
CID 166560289

Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate?
The IUPAC name of [(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate (CID 171724826) is [(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate.
What is the SMILES notation for [(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate?
The canonical SMILES for [(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate is CCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(NOC(=O)C(C)C)nc2=O)C2OC(=O)C(=O)OC21.
What is the InChIKey of [(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate?
The InChIKey is XDKRKRHMIVIOKQ-BOSFTKNMSA-N. The full InChI is InChI=1S/C21H27N3O10/c1-4-5-6-7-14(25)30-10-12-15-16(33-20(28)19(27)32-15)17(31-12)24-9-8-13(22-21(24)29)23-34-18(26)11(2)3/h8-9,11-12,15-17H,4-7,10H2,1-3H3,(H,22,23,29)/t12-,15?,16?,17-/m1/s1.
What are the key properties of [(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate?
[(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate has a molecular weight of 481.46 g/mol, XLogP of 0.63, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate is sourced from PubChem (CID 171724826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).