[(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

C23H25N5O12 — CID 171724847

IUPAC[(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
SMILESN[C@H](CO)C(=O)ONc1ccn([C@@H]2O[C@H](COC(=O)[C@@H](N)CO)[C@H]3OC(=O)c4ccccc4C(=O)O[C@H]32)c(=O)n1
InChIInChI=1S/C23H25N5O12/c24-12(7-29)21(33)36-9-14-16-17(39-20(32)11-4-2-1-3-10(11)19(31)38-16)18(37-14)28-6-5-15(26-23(28)35)27-40-22(34)13(25)8-30/h1-6,12-14,16-18,29-30H,7-9,24-25H2,(H,26,27,35)/t12-,13+,14+,16+,17+,18+/m0/s1
InChIKeyMSWCWCACKHQKDQ-VWPYQMOUSA-N
MW563.48 g/mol
LogP-3.04
Rot. Bonds9

About [(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

[(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 (PubChem CID 171724847) has the molecular formula C23H25N5O12 and a molecular weight of 563.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171724847
Molecular FormulaC23H25N5O12
Molecular Weight563.48 g/mol
Exact Mass563.15
IUPAC Name[(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
SMILESN[C@H](CO)C(=O)ONc1ccn([C@@H]2O[C@H](COC(=O)[C@@H](N)CO)[C@H]3OC(=O)c4ccccc4C(=O)O[C@H]32)c(=O)n1
InChIInChI=1S/C23H25N5O12/c24-12(7-29)21(33)36-9-14-16-17(39-20(32)11-4-2-1-3-10(11)19(31)38-16)18(37-14)28-6-5-15(26-23(28)35)27-40-22(34)13(25)8-30/h1-6,12-14,16-18,29-30H,7-9,24-25H2,(H,26,27,35)/t12-,13+,14+,16+,17+,18+/m0/s1
InChIKeyMSWCWCACKHQKDQ-VWPYQMOUSA-N
XLogP-3.04
TPSA253.85 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.48
LogP ≤ 5-3.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[[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] (3R)-2-amino-3-hydroxybutanoate
CID 166560402
[[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
[(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
[(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,3R)-2-amino-3-hydroxybutanoate
CID 167279291
[(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-[[(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
[(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
[[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
[(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-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate
CID 167279149

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is N[C@H](CO)C(=O)ONc1ccn([C@@H]2O[C@H](COC(=O)[C@@H](N)CO)[C@H]3OC(=O)c4ccccc4C(=O)O[C@H]32)c(=O)n1.
What is the InChIKey of [(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?
The InChIKey is MSWCWCACKHQKDQ-VWPYQMOUSA-N. The full InChI is InChI=1S/C23H25N5O12/c24-12(7-29)21(33)36-9-14-16-17(39-20(32)11-4-2-1-3-10(11)19(31)38-16)18(37-14)28-6-5-15(26-23(28)35)27-40-22(34)13(25)8-30/h1-6,12-14,16-18,29-30H,7-9,24-25H2,(H,26,27,35)/t12-,13+,14+,16+,17+,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 563.48 g/mol, XLogP of -3.04, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171724847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).