[[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

C18H24N4O11 — CID 167279263

IUPAC[[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
SMILESCC(C)OC(=O)OC[C@H]1O[C@@H](n2ccc(NOC(=O)[C@H](N)[C@@H](C)O)nc2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C18H24N4O11/c1-7(2)29-17(26)28-6-9-12-13(32-18(27)31-12)14(30-9)22-5-4-10(20-16(22)25)21-33-15(24)11(19)8(3)23/h4-5,7-9,11-14,23H,6,19H2,1-3H3,(H,20,21,25)/t8-,9-,11-,12-,13-,14-/m1/s1
InChIKeyQUYSJPBFJCNUAP-BHVHDYCFSA-N
MW472.41 g/mol
LogP-0.82
Rot. Bonds8

About [[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

[[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 (PubChem CID 167279263) has the molecular formula C18H24N4O11 and a molecular weight of 472.41 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID167279263
Molecular FormulaC18H24N4O11
Molecular Weight472.41 g/mol
Exact Mass472.14
IUPAC Name[[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
SMILESCC(C)OC(=O)OC[C@H]1O[C@@H](n2ccc(NOC(=O)[C@H](N)[C@@H](C)O)nc2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C18H24N4O11/c1-7(2)29-17(26)28-6-9-12-13(32-18(27)31-12)14(30-9)22-5-4-10(20-16(22)25)21-33-15(24)11(19)8(3)23/h4-5,7-9,11-14,23H,6,19H2,1-3H3,(H,20,21,25)/t8-,9-,11-,12-,13-,14-/m1/s1
InChIKeyQUYSJPBFJCNUAP-BHVHDYCFSA-N
XLogP-0.82
TPSA199.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CC(C)OC(=O)OC[C@H]1O[C@@H](n2ccc(NOC(=O)[C@H](N)[C@@H](C)O)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-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?
The InChIKey is QUYSJPBFJCNUAP-BHVHDYCFSA-N. The full InChI is InChI=1S/C18H24N4O11/c1-7(2)29-17(26)28-6-9-12-13(32-18(27)31-12)14(30-9)22-5-4-10(20-16(22)25)21-33-15(24)11(19)8(3)23/h4-5,7-9,11-14,23H,6,19H2,1-3H3,(H,20,21,25)/t8-,9-,11-,12-,13-,14-/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 472.41 g/mol, XLogP of -0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 167279263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).