[(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

C19H23N3O8 — CID 167279314

IUPAC[(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
SMILESO=C1O[C@@H]2[C@H](O1)C(COC(=O)C13CCC(CC1)CC3)O[C@H]2n1ccc(NO)nc1=O
InChIInChI=1S/C19H23N3O8/c23-16(19-5-1-10(2-6-19)3-7-19)27-9-11-13-14(30-18(25)29-13)15(28-11)22-8-4-12(21-26)20-17(22)24/h4,8,10-11,13-15,26H,1-3,5-7,9H2,(H,20,21,24)/t10?,11?,13-,14-,15-,19?/m1/s1
InChIKeyJSRCWZJVRVBDMQ-XHRPXHEPSA-N
MW421.41 g/mol
LogP1.36
Rot. Bonds5

About [(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

[(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 (PubChem CID 167279314) has the molecular formula C19H23N3O8 and a molecular weight of 421.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167279314
Molecular FormulaC19H23N3O8
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name[(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
SMILESO=C1O[C@@H]2[C@H](O1)C(COC(=O)C13CCC(CC1)CC3)O[C@H]2n1ccc(NO)nc1=O
InChIInChI=1S/C19H23N3O8/c23-16(19-5-1-10(2-6-19)3-7-19)27-9-11-13-14(30-18(25)29-13)15(28-11)22-8-4-12(21-26)20-17(22)24/h4,8,10-11,13-15,26H,1-3,5-7,9H2,(H,20,21,24)/t10?,11?,13-,14-,15-,19?/m1/s1
InChIKeyJSRCWZJVRVBDMQ-XHRPXHEPSA-N
XLogP1.36
TPSA138.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
1-[(3aR,4R,6R,6aR)-6-[[hydroxy(methylamino)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 167279275
[(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate
CID 171589349
[(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
2-[(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]ethyl 2,2,2-trifluoroacetate
CID 167279255
[(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
1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 167279395
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C1O[C@@H]2[C@H](O1)C(COC(=O)C13CCC(CC1)CC3)O[C@H]2n1ccc(NO)nc1=O.
What is the InChIKey of [(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?
The InChIKey is JSRCWZJVRVBDMQ-XHRPXHEPSA-N. The full InChI is InChI=1S/C19H23N3O8/c23-16(19-5-1-10(2-6-19)3-7-19)27-9-11-13-14(30-18(25)29-13)15(28-11)22-8-4-12(21-26)20-17(22)24/h4,8,10-11,13-15,26H,1-3,5-7,9H2,(H,20,21,24)/t10?,11?,13-,14-,15-,19?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 421.41 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167279314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).