[[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

C21H22N4O10 — CID 166560289

IUPAC[[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
SMILESC[C@@H](O)[C@@H](N)C(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@H]3OC(=O)c4ccccc4C(=O)O[C@H]32)c(=O)n1
InChIInChI=1S/C21H22N4O10/c1-9(27)14(22)20(30)35-24-13-6-7-25(21(31)23-13)17-16-15(12(8-26)32-17)33-18(28)10-4-2-3-5-11(10)19(29)34-16/h2-7,9,12,14-17,26-27H,8,22H2,1H3,(H,23,24,31)/t9-,12-,14-,15-,16-,17-/m1/s1
InChIKeyKBNVLYZULWIMIQ-AFEWJBGESA-N
MW490.43 g/mol
LogP-1.52
Rot. Bonds6

About [[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

[[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 (PubChem CID 166560289) has the molecular formula C21H22N4O10 and a molecular weight of 490.43 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID166560289
Molecular FormulaC21H22N4O10
Molecular Weight490.43 g/mol
Exact Mass490.13
IUPAC Name[[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
SMILESC[C@@H](O)[C@@H](N)C(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@H]3OC(=O)c4ccccc4C(=O)O[C@H]32)c(=O)n1
InChIInChI=1S/C21H22N4O10/c1-9(27)14(22)20(30)35-24-13-6-7-25(21(31)23-13)17-16-15(12(8-26)32-17)33-18(28)10-4-2-3-5-11(10)19(29)34-16/h2-7,9,12,14-17,26-27H,8,22H2,1H3,(H,23,24,31)/t9-,12-,14-,15-,16-,17-/m1/s1
InChIKeyKBNVLYZULWIMIQ-AFEWJBGESA-N
XLogP-1.52
TPSA201.53 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is C[C@@H](O)[C@@H](N)C(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@H]3OC(=O)c4ccccc4C(=O)O[C@H]32)c(=O)n1.
What is the InChIKey of [[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?
The InChIKey is KBNVLYZULWIMIQ-AFEWJBGESA-N. The full InChI is InChI=1S/C21H22N4O10/c1-9(27)14(22)20(30)35-24-13-6-7-25(21(31)23-13)17-16-15(12(8-26)32-17)33-18(28)10-4-2-3-5-11(10)19(29)34-16/h2-7,9,12,14-17,26-27H,8,22H2,1H3,(H,23,24,31)/t9-,12-,14-,15-,16-,17-/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 490.43 g/mol, XLogP of -1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 166560289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).