[(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate

C22H21N3O9 — CID 167279368

IUPAC[(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)c3ccccc3C(=O)O[C@@H]21
InChIInChI=1S/C22H21N3O9/c1-2-3-8-16(26)31-11-14-17-18(19(32-14)25-10-9-15(24-30)23-22(25)29)34-21(28)13-7-5-4-6-12(13)20(27)33-17/h2,4-7,9-10,14,17-19,30H,1,3,8,11H2,(H,23,24,29)/t14-,17-,18-,19-/m1/s1
InChIKeyXJZLHXAVRPYHHA-UTRMSSBJSA-N
MW471.42 g/mol
LogP1.22
Rot. Bonds7

About [(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate

[(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate (PubChem CID 167279368) has the molecular formula C22H21N3O9 and a molecular weight of 471.42 g/mol. Its IUPAC name is [(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate.

Molecular Properties

Compound Name[(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate
PubChem CID167279368
Molecular FormulaC22H21N3O9
Molecular Weight471.42 g/mol
Exact Mass471.13
IUPAC Name[(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)c3ccccc3C(=O)O[C@@H]21
InChIInChI=1S/C22H21N3O9/c1-2-3-8-16(26)31-11-14-17-18(19(32-14)25-10-9-15(24-30)23-22(25)29)34-21(28)13-7-5-4-6-12(13)20(27)33-17/h2,4-7,9-10,14,17-19,30H,1,3,8,11H2,(H,23,24,29)/t14-,17-,18-,19-/m1/s1
InChIKeyXJZLHXAVRPYHHA-UTRMSSBJSA-N
XLogP1.22
TPSA155.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate
CID 167529533
[(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
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methoxybenzoate
CID 167279270
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 167279276
[(3aR,4R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
CID 167279314
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate
CID 167279104
[(3Z,6aR,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl (2R)-2-amino-3-hydroxypropanoate
CID 171724823
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate?
The IUPAC name of [(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate (CID 167279368) is [(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate.
What is the SMILES notation for [(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate?
The canonical SMILES for [(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate is C=CCCC(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)c3ccccc3C(=O)O[C@@H]21.
What is the InChIKey of [(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate?
The InChIKey is XJZLHXAVRPYHHA-UTRMSSBJSA-N. The full InChI is InChI=1S/C22H21N3O9/c1-2-3-8-16(26)31-11-14-17-18(19(32-14)25-10-9-15(24-30)23-22(25)29)34-21(28)13-7-5-4-6-12(13)20(27)33-17/h2,4-7,9-10,14,17-19,30H,1,3,8,11H2,(H,23,24,29)/t14-,17-,18-,19-/m1/s1.
What are the key properties of [(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate?
[(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate has a molecular weight of 471.42 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,3aR,11aR)-3-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl pent-4-enoate is sourced from PubChem (CID 167279368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).