[[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

C19H25N3O11 — CID 167279428

IUPAC[[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
SMILESCC(C)OCOC(=O)OC[C@H]1O[C@@H](n2ccc(NOC(=O)C(C)C)nc2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C19H25N3O11/c1-9(2)16(23)33-21-12-5-6-22(17(24)20-12)15-14-13(31-19(26)32-14)11(30-15)7-27-18(25)29-8-28-10(3)4/h5-6,9-11,13-15H,7-8H2,1-4H3,(H,20,21,24)/t11-,13-,14-,15-/m1/s1
InChIKeyBPNAMJKDWSUNIA-NMFUWQPSSA-N
MW471.42 g/mol
LogP1.11
Rot. Bonds9

About [[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

[[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 (PubChem CID 167279428) has the molecular formula C19H25N3O11 and a molecular weight of 471.42 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID167279428
Molecular FormulaC19H25N3O11
Molecular Weight471.42 g/mol
Exact Mass471.15
IUPAC Name[[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
SMILESCC(C)OCOC(=O)OC[C@H]1O[C@@H](n2ccc(NOC(=O)C(C)C)nc2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C19H25N3O11/c1-9(2)16(23)33-21-12-5-6-22(17(24)20-12)15-14-13(31-19(26)32-14)11(30-15)7-27-18(25)29-8-28-10(3)4/h5-6,9-11,13-15H,7-8H2,1-4H3,(H,20,21,24)/t11-,13-,14-,15-/m1/s1
InChIKeyBPNAMJKDWSUNIA-NMFUWQPSSA-N
XLogP1.11
TPSA162.74 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-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
[(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
[(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-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate
CID 167279180
[(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
[(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
[(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
[(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-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate
CID 167279349
[(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
[(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
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

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CC(C)OCOC(=O)OC[C@H]1O[C@@H](n2ccc(NOC(=O)C(C)C)nc2=O)[C@@H]2OC(=O)O[C@@H]21.
What is the InChIKey of [[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?
The InChIKey is BPNAMJKDWSUNIA-NMFUWQPSSA-N. The full InChI is InChI=1S/C19H25N3O11/c1-9(2)16(23)33-21-12-5-6-22(17(24)20-12)15-14-13(31-19(26)32-14)11(30-15)7-27-18(25)29-8-28-10(3)4/h5-6,9-11,13-15H,7-8H2,1-4H3,(H,20,21,24)/t11-,13-,14-,15-/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 471.42 g/mol, XLogP of 1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 167279428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).